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]propanoate

C28H33FN6O2S — CID 90420637

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]propanoate

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]propanoate (PubChem CID 90420637) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 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]propanoate.

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]propanoate
• PubChem CID: 90420637
• Molecular Formula: C28H33FN6O2S
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.24
• 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]propanoate
• SMILES: CCOC(=O)C(C)N1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
• InChI: InChI=1S/C28H33FN6O2S/c1-5-23-26(32(4)28-31-24(18-38-28)20-7-9-21(29)10-8-20)35-17-22(11-12-25(35)30-23)34-15-13-33(14-16-34)19(3)27(36)37-6-2/h7-12,17-19H,5-6,13-16H2,1-4H3
• InChIKey: NIKBJDYARKSZBX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 66.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]propanoate?

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]propanoate (CID 90420637) 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]propanoate.

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]propanoate?

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]propanoate is CCOC(=O)C(C)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]propanoate?

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

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]propanoate?

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]propanoate has a molecular weight of 536.68 g/mol, XLogP of 5.00, 8 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]propanoate is sourced from PubChem (CID 90420637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).