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

• ChemBase ID: 241202
• Molecular Formular: C11H15N5S2
• Molecular Mass: 281.4003
• Monoisotopic Mass: 281.07688751
• SMILES: c1(N2CCN(Cc3nc(sc3)N)CC2)nccs1
• Canonical SMILES: Nc1scc(n1)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C11H15N5S2/c12-10-14-9(8-18-10)7-15-2-4-16(5-3-15)11-13-1-6-17-11/h1,6,8H,2-5,7H2,(H2,12,14)
• InChIKey: NHAIWKJERXUHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11166503
• PubChem SID: 164297112
• PubChem CID: 43137942

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0663427
• LogD (pH = 7.4): 1.5788231
• Log P: 1.5915139
• Molar Refractivity: 74.6909 cm^3
• Polarizability: 27.800007 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.904

Product Information

• Purity: 95%