3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 840420
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: s1c(C(=O)NCCC(=O)Nc2nccs2)ccc1C1OCCC1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H17N3O3S2/c19-13(18-15-17-7-9-22-15)5-6-16-14(20)12-4-3-11(23-12)10-2-1-8-21-10/h3-4,7,9-10H,1-2,5-6,8H2,(H,16,20)(H,17,18,19)
• InChIKey: STKUTLQOVHGGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9265617
• LogD (pH = 7.4): 1.9263884
• Log P: 1.9265649
• Molar Refractivity: 89.2284 cm^3
• Polarizability: 33.40464 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.05
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6