1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one

C28H32FN5O2S — CID 90419892

About 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one

1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one (PubChem CID 90419892) has the molecular formula C28H32FN5O2S and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 90419892
• Molecular Formula: C28H32FN5O2S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)c(CO)s4)n3c2)CC1
• InChI: InChI=1S/C28H32FN5O2S/c1-4-22-27(32(3)28-31-26(23(17-35)37-28)19-6-9-21(29)10-7-19)34-16-20(8-11-24(34)30-22)18-12-14-33(15-13-18)25(36)5-2/h6-11,16,18,35H,4-5,12-15,17H2,1-3H3
• InChIKey: GXUIEVJTBWWWPA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one (CID 90419892) is 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)c(CO)s4)n3c2)CC1.

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

The InChIKey is GXUIEVJTBWWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2S/c1-4-22-27(32(3)28-31-26(23(17-35)37-28)19-6-9-21(29)10-7-19)34-16-20(8-11-24(34)30-22)18-12-14-33(15-13-18)25(36)5-2/h6-11,16,18,35H,4-5,12-15,17H2,1-3H3.

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

1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one has a molecular weight of 521.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90419892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).