4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 268578
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: n1c(scc1CN1CCN(c2ncccc2)CC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C13H17N5S/c14-13-16-11(10-19-13)9-17-5-7-18(8-6-17)12-3-1-2-4-15-12/h1-4,10H,5-9H2,(H2,14,16)
• InChIKey: RYYKQYVTTZNPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12460564
• PubChem SID: 164324488
• PubChem CID: 43137944

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5219325
• LogD (pH = 7.4): 1.5910196
• Log P: 1.6252562
• Molar Refractivity: 78.1658 cm^3
• Polarizability: 29.080053 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%