N-(butan-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 680856
• Molecular Formular: C15H21N3OS3
• Molecular Mass: 355.54174
• Monoisotopic Mass: 355.08467531
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCSc1nnc(s1)C)Cc1cscc1)C
• InChI: InChI=1S/C15H21N3OS3/c1-4-11(2)18(9-13-5-7-20-10-13)14(19)6-8-21-15-17-16-12(3)22-15/h5,7,10-11H,4,6,8-9H2,1-3H3
• InChIKey: LEJKLPDCWAHLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(sec-butyl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N-(sec-butyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2362692
• LogD (pH = 7.4): 3.2362719
• Log P: 3.2362719
• Molar Refractivity: 95.9207 cm^3
• Polarizability: 36.302437 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.04
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 8