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

C26H29FN6O4S2 — CID 90420926

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

methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate (PubChem CID 90420926) has the molecular formula C26H29FN6O4S2 and a molecular weight of 572.69 g/mol. Its IUPAC name is methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate
• PubChem CID: 90420926
• Molecular Formula: C26H29FN6O4S2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.17
• IUPAC Name: methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate
• SMILES: CCc1nc2ccc(N3CCN(S(=O)(=O)CC(=O)OC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H29FN6O4S2/c1-4-21-25(30(2)26-29-22(16-38-26)18-5-7-19(27)8-6-18)33-15-20(9-10-23(33)28-21)31-11-13-32(14-12-31)39(35,36)17-24(34)37-3/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: SSUGZMRJCHFKFQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 100.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate (CID 90420926) is methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate.

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

The canonical SMILES for methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate is CCc1nc2ccc(N3CCN(S(=O)(=O)CC(=O)OC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is SSUGZMRJCHFKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S2/c1-4-21-25(30(2)26-29-22(16-38-26)18-5-7-19(27)8-6-18)33-15-20(9-10-23(33)28-21)31-11-13-32(14-12-31)39(35,36)17-24(34)37-3/h5-10,15-16H,4,11-14,17H2,1-3H3.

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

methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate has a molecular weight of 572.69 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 90420926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).