tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

C30H31F2N5O3S — CID 67158427

About tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 67158427) has the molecular formula C30H31F2N5O3S and a molecular weight of 579.67 g/mol. Its IUPAC name is tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 67158427
• Molecular Formula: C30H31F2N5O3S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.21
• IUPAC Name: tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ncc(-c3ccc(F)cc3)[nH]2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C30H31F2N5O3S/c1-18-34-26(27(41-18)20-7-11-22(32)12-8-20)28(38)37-14-13-36(29(39)40-30(2,3)4)17-23(37)15-25-33-16-24(35-25)19-5-9-21(31)10-6-19/h5-12,16,23H,13-15,17H2,1-4H3,(H,33,35)
• InChIKey: UYGUYIITQVLOGF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 67158427) is tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is Cc1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2Cc2ncc(-c3ccc(F)cc3)[nH]2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is UYGUYIITQVLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3S/c1-18-34-26(27(41-18)20-7-11-22(32)12-8-20)28(38)37-14-13-36(29(39)40-30(2,3)4)17-23(37)15-25-33-16-24(35-25)19-5-9-21(31)10-6-19/h5-12,16,23H,13-15,17H2,1-4H3,(H,33,35).

What are the key properties of tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 67158427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).