tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate

C28H31FN6O3S — CID 90446588

About tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 90446588) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 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-6-yl]-3-oxopiperazine-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-6-yl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 90446588
• Molecular Formula: C28H31FN6O3S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.22
• IUPAC Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate
• SMILES: CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H31FN6O3S/c1-6-21-25(32(5)26-31-22(17-39-26)18-7-9-19(29)10-8-18)35-15-20(11-12-23(35)30-21)34-14-13-33(16-24(34)36)27(37)38-28(2,3)4/h7-12,15,17H,6,13-14,16H2,1-5H3
• InChIKey: OZZHCAOELHZIEN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.51
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-6-yl]-3-oxopiperazine-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-6-yl]-3-oxopiperazine-1-carboxylate (CID 90446588) is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-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-6-yl]-3-oxopiperazine-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-6-yl]-3-oxopiperazine-1-carboxylate is CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3=O)cn2c1N(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-6-yl]-3-oxopiperazine-1-carboxylate?

The InChIKey is OZZHCAOELHZIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-6-21-25(32(5)26-31-22(17-39-26)18-7-9-19(29)10-8-18)35-15-20(11-12-23(35)30-21)34-14-13-33(16-24(34)36)27(37)38-28(2,3)4/h7-12,15,17H,6,13-14,16H2,1-5H3.

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-6-yl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 5.51, 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-6-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 90446588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).