2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 599734
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c(CC(=O)N2CCN(Cc3sccc3)CCC2)csc1C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H21N3OS2/c1-13-17-14(12-22-13)10-16(20)19-6-3-5-18(7-8-19)11-15-4-2-9-21-15/h2,4,9,12H,3,5-8,10-11H2,1H3
• InChIKey: OGOPEOPIXJFMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 34.86518 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.429214
• LogD (pH = 7.4): 1.325426
• Log P: 1.9635453
• Molar Refractivity: 90.6763 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.15