N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 633484
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N(Cc1nc2c(s1)CCCC2)C)(C)C
• InChI: InChI=1S/C18H23N3O2S2/c1-18(2,20-16(22)14-9-6-10-24-14)17(23)21(3)11-15-19-12-7-4-5-8-13(12)25-15/h6,9-10H,4-5,7-8,11H2,1-3H3,(H,20,22)
• InChIKey: BRBQNKDFDMYTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-{1,1-dimethyl-2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.995002
• LogD (pH = 7.4): 2.9954033
• Log P: 2.9954085
• Molar Refractivity: 99.9749 cm^3
• Polarizability: 37.994854 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.1
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5