1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone

C27H30FN5O2S2 — CID 130283446

About 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone

1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 130283446) has the molecular formula C27H30FN5O2S2 and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone
• PubChem CID: 130283446
• Molecular Formula: C27H30FN5O2S2
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone
• SMILES: CCc1nc2ccc(C3CCN(S(C)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(C)=O)s1
• InChI: InChI=1S/C27H30FN5O2S2/c1-5-22-26(31(3)27-30-24(25(36-27)17(2)34)19-6-9-21(28)10-7-19)33-16-20(8-11-23(33)29-22)18-12-14-32(15-13-18)37(4)35/h6-11,16,18H,5,12-15H2,1-4H3
• InChIKey: RQCCETGIULNLIA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone (CID 130283446) is 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone?

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

What is the InChIKey of 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone?

The InChIKey is RQCCETGIULNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S2/c1-5-22-26(31(3)27-30-24(25(36-27)17(2)34)19-6-9-21(28)10-7-19)33-16-20(8-11-23(33)29-22)18-12-14-32(15-13-18)37(4)35/h6-11,16,18H,5,12-15H2,1-4H3.

What are the key properties of 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone?

1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 539.70 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-ethyl-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 130283446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).