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5591-45-7 molecular structure
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N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide

ChemBase ID: 130429
Molecular Formular: C23H29N3O2S2
Molecular Mass: 443.62526
Monoisotopic Mass: 443.17011918
SMILES and InChIs

SMILES:
O=S(=O)(N(C)C)c1cc2/C(=C/CCN3CCN(C)CC3)/c3c(Sc2cc1)cccc3
Canonical SMILES:
CN1CCN(CC1)CC/C=C/1\c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
InChI:
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
InChIKey:
GFBKORZTTCHDGY-UHFFFAOYSA-N

Cite this record

CBID:130429 http://www.chembase.cn/molecule-130429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide
IUPAC Traditional name
navan
Brand Name
Navane
Synonyms
Thiothixene
CAS Number
5591-45-7
PubChem SID
162224708
PubChem CID
941651
941650
ATC CODE
N05AF04
CHEMBL
1201
Chemspider ID
819430
DrugBank ID
DB01623
IUPHAR ligand ID
212
Unique Ingredient Identifier
7318FJ13YJ
Wikipedia Title
Thiothixene
Medline Plus
a682867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4381266  LogD (pH = 7.4) 2.17915 
Log P 3.3624241  Molar Refractivity 137.8545 cm3
Polarizability 49.91193 Å3 Polar Surface Area 43.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Half Life
10-20 hours expand Show data source
Metabolism
Hepatic expand Show data source
Legal Status
Rx-only expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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