tert-butyl 4-{[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 115959
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: c12n(c(cs2)CN2CCN(C(=O)OC(C)(C)C)CC2)cc(n1)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc2n1cc(n2)c1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C21H25N5O4S/c1-21(2,3)30-20(27)24-10-8-23(9-11-24)12-15-14-31-19-22-17(13-25(15)19)16-6-4-5-7-18(16)26(28)29/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: OQUGCBNQUWSWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD21091760
• PubChem SID: 162100498
• PubChem CID: 25232525

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3854592
• LogD (pH = 7.4): 3.0740986
• Log P: 3.0961
• Molar Refractivity: 129.772 cm^3
• Polarizability: 45.928524 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.085

Product Information

• Purity: 95%