methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

C54H60F2N10O8S4 — CID 158034834

About methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate

methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 158034834) has the molecular formula C54H60F2N10O8S4 and a molecular weight of 1143.40 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 158034834
• Molecular Formula: C54H60F2N10O8S4
• Molecular Weight: 1143.40 g/mol
• Exact Mass: 1142.34
• IUPAC Name: methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
• SMILES: CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
• InChI: InChI=1S/2C27H30FN5O4S2/c2*1-5-21-25(31(2)27-30-23(24(38-27)26(34)37-3)18-6-9-20(28)10-7-18)33-16-19(8-11-22(33)29-21)17-12-14-32(15-13-17)39(4,35)36/h2*6-11,16-17H,5,12-15H2,1-4H3
• InChIKey: FHPUFSRXYOCPBP-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 194.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.40
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate (CID 158034834) is methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.

What is the InChIKey of methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

The InChIKey is FHPUFSRXYOCPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30FN5O4S2/c2*1-5-21-25(31(2)27-30-23(24(38-27)26(34)37-3)18-6-9-20(28)10-7-18)33-16-19(8-11-22(33)29-21)17-12-14-32(15-13-17)39(4,35)36/h2*6-11,16-17H,5,12-15H2,1-4H3.

What are the key properties of methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate?

methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 1143.40 g/mol, XLogP of 9.71, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 158034834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).