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

C31H36FN5O4S — CID 90420799

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

tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90420799) has the molecular formula C31H36FN5O4S and a molecular weight of 593.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 90420799
• Molecular Formula: C31H36FN5O4S
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.25
• IUPAC Name: tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: COC(=O)CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C31H36FN5O4S/c1-31(2,3)41-30(39)36-16-14-20(15-17-36)22-8-12-26-33-24(11-13-27(38)40-5)28(37(26)18-22)35(4)29-34-25(19-42-29)21-6-9-23(32)10-7-21/h6-10,12,18-20H,11,13-17H2,1-5H3
• InChIKey: PXHPSFMKEHMYOF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 90420799) is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is COC(=O)CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is PXHPSFMKEHMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4S/c1-31(2,3)41-30(39)36-16-14-20(15-17-36)22-8-12-26-33-24(11-13-27(38)40-5)28(37(26)18-22)35(4)29-34-25(19-42-29)21-6-9-23(32)10-7-21/h6-10,12,18-20H,11,13-17H2,1-5H3.

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

tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-(3-methoxy-3-oxopropyl)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90420799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).