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

C28H33FN6O2S — CID 90420888

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

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (PubChem CID 90420888) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
• PubChem CID: 90420888
• Molecular Formula: C28H33FN6O2S
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.24
• IUPAC Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
• SMILES: CCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H33FN6O2S/c1-6-21-25(32(5)26-31-22(18-38-26)19-9-11-20(29)12-10-19)35-13-7-8-23(24(35)30-21)33-14-16-34(17-15-33)27(36)37-28(2,3)4/h7-13,18H,6,14-17H2,1-5H3
• InChIKey: NFWYALXWRJRFLL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 66.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (CID 90420888) is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is CCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is NFWYALXWRJRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2S/c1-6-21-25(32(5)26-31-22(18-38-26)19-9-11-20(29)12-10-19)35-13-7-8-23(24(35)30-21)33-14-16-34(17-15-33)27(36)37-28(2,3)4/h7-13,18H,6,14-17H2,1-5H3.

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

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90420888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).