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5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine

ChemBase ID: 322159
Molecular Formular: C19H29N5OS
Molecular Mass: 375.53146
Monoisotopic Mass: 375.20928157
SMILES and InChIs

SMILES:
n1c(sc2c1cc(C(=O)N1CC(N(CCCN(C)C)C)CCC1)cc2)N
Canonical SMILES:
CN(CCCN(C1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)N)C)C
InChI:
InChI=1S/C19H29N5OS/c1-22(2)9-5-10-23(3)15-6-4-11-24(13-15)18(25)14-7-8-17-16(12-14)21-19(20)26-17/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H2,20,21)
InChIKey:
FXHYVOAUFVBZDA-UHFFFAOYSA-N

Cite this record

CBID:322159 http://www.chembase.cn/molecule-322159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
IUPAC Traditional name
5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
Synonyms
N-{1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.23204  H Acceptors
H Donor LogD (pH = 5.5) -3.5329065 
LogD (pH = 7.4) -0.9161538  Log P 1.8296015 
Molar Refractivity 108.289 cm3 Polarizability 42.1649 Å3
Polar Surface Area 65.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.69  LOG S -2.53 
Polar Surface Area 65.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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