tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

C30H34FN7O2S — CID 90420077

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 90420077) has the molecular formula C30H34FN7O2S and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• PubChem CID: 90420077
• Molecular Formula: C30H34FN7O2S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.25
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H34FN7O2S/c1-7-23-27(35(6)28-34-25(24(17-32)41-28)20-8-10-21(31)11-9-20)38-18-22(16-19(2)26(38)33-23)36-12-14-37(15-13-36)29(39)40-30(3,4)5/h8-11,16,18H,7,12-15H2,1-6H3
• InChIKey: SMXOUWHYLQYXII-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (CID 90420077) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is CCc1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The InChIKey is SMXOUWHYLQYXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2S/c1-7-23-27(35(6)28-34-25(24(17-32)41-28)20-8-10-21(31)11-9-20)38-18-22(16-19(2)26(38)33-23)36-12-14-37(15-13-36)29(39)40-30(3,4)5/h8-11,16,18H,7,12-15H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-8-methylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90420077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).