N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidin-4-amine

• ChemBase ID: 241858
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: n1c(csc1C)C(NC1CCN(c2ncccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)C(NC1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C16H22N4S/c1-12(15-11-21-13(2)19-15)18-14-6-9-20(10-7-14)16-5-3-4-8-17-16/h3-5,8,11-12,14,18H,6-7,9-10H2,1-2H3
• InChIKey: YWFNTUMGROERIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidin-4-amine
• Synonyms: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyridin-2-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD13764775
• PubChem SID: 164297768
• PubChem CID: 43675438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2867646
• LogD (pH = 7.4): 1.2712654
• Log P: 2.2583997
• Molar Refractivity: 87.033 cm^3
• Polarizability: 33.381306 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.371

Product Information

• Purity: 95%