N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 676822
• Molecular Formular: C17H23N3OS3
• Molecular Mass: 381.57902
• Monoisotopic Mass: 381.10032537
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1nnc(s1)SCCC(=O)N(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H23N3OS3/c1-12-7-9-22-15(12)11-20(14-5-3-4-6-14)16(21)8-10-23-17-19-18-13(2)24-17/h7,9,14H,3-6,8,10-11H2,1-2H3
• InChIKey: LVBUIYKRWSPTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-cyclopentyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[(3-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9409266
• LogD (pH = 7.4): 3.9409292
• Log P: 3.9409292
• Molar Refractivity: 103.4678 cm^3
• Polarizability: 39.173477 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.7
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7