N-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}phenyl)cyclopropanecarboxamide

• ChemBase ID: 273103
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1c(csc1C)C(Nc1ccc(NC(=O)C2CC2)cc1)C
• Canonical SMILES: CC(c1csc(n1)C)Nc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C16H19N3OS/c1-10(15-9-21-11(2)18-15)17-13-5-7-14(8-6-13)19-16(20)12-3-4-12/h5-10,12,17H,3-4H2,1-2H3,(H,19,20)
• InChIKey: QBWMBZCMEXXOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}phenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}phenyl)cyclopropanecarboxamide
• Synonyms: N-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}phenyl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD13763357
• PubChem SID: 164329013
• PubChem CID: 43670191

CALCULATED PROPERTIES

• Acid pKa: 15.592337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6173549
• LogD (pH = 7.4): 2.6200626
• Log P: 2.6200974
• Molar Refractivity: 86.7474 cm^3
• Polarizability: 32.11374 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%