ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate

C27H29FN6O3S — CID 90420362

About ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate (PubChem CID 90420362) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate
• PubChem CID: 90420362
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)N1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
• InChI: InChI=1S/C27H29FN6O3S/c1-4-21-24(31(3)27-30-22(17-38-27)18-6-8-19(28)9-7-18)34-16-20(10-11-23(34)29-21)32-12-14-33(15-13-32)25(35)26(36)37-5-2/h6-11,16-17H,4-5,12-15H2,1-3H3
• InChIKey: IBMBSLBDJTWHKG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 83.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate (CID 90420362) is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1.

What is the InChIKey of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate?

The InChIKey is IBMBSLBDJTWHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-4-21-24(31(3)27-30-22(17-38-27)18-6-8-19(28)9-7-18)34-16-20(10-11-23(34)29-21)32-12-14-33(15-13-32)25(35)26(36)37-5-2/h6-11,16-17H,4-5,12-15H2,1-3H3.

What are the key properties of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate?

ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 536.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 90420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).