N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide

• ChemBase ID: 5233
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: O=C(Nc1nccs1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(C(=O)NC1CCCC1)Nc1nccs1
• InChI: InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
• InChIKey: BJHPYHUDDCVBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide
• Synonyms: N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE

Database IDs

• PubChem SID: 99444062; 160968662
• PubChem CID: 2255489

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9342375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2850124
• LogD (pH = 7.4): 1.2838256
• Log P: 1.2850285
• Molar Refractivity: 60.5297 cm^3
• Polarizability: 22.786577 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -2.92
• Solubility (Water): 2.88e-01 g/l

DETAILS

DrugBank - DB07591

Drug information: experimental