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

C30H31FN6O2S — CID 123558259

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

tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 123558259) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 123558259
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: CN(c1nc(-c2ccc(F)cc2)cs1)c1c(C=CC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12
• InChI: InChI=1S/C30H31FN6O2S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21/h5-12,18-20H,13-14,16-17H2,1-4H3
• InChIKey: JLTMFKAKLOKUKY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 86.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 123558259) is tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(C=CC#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.

What is the InChIKey of tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is JLTMFKAKLOKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21/h5-12,18-20H,13-14,16-17H2,1-4H3.

What are the key properties of tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 7.02, 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-(2-cyanoethenyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123558259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).