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

C27H31FN6O2S — CID 78425995

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

1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one (PubChem CID 78425995) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one
• PubChem CID: 78425995
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one
• SMILES: CCc1nc2ccc(N3CCN(C(=O)CCCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C27H31FN6O2S/c1-3-22-26(31(2)27-30-23(18-37-27)19-6-8-20(28)9-7-19)34-17-21(10-11-24(34)29-22)32-12-14-33(15-13-32)25(36)5-4-16-35/h6-11,17-18,35H,3-5,12-16H2,1-2H3
• InChIKey: AOMBRHMFARUEAH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one (CID 78425995) is 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one.

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

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

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

The InChIKey is AOMBRHMFARUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-3-22-26(31(2)27-30-23(18-37-27)19-6-8-20(28)9-7-19)34-17-21(10-11-24(34)29-22)32-12-14-33(15-13-32)25(36)5-4-16-35/h6-11,17-18,35H,3-5,12-16H2,1-2H3.

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

1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one has a molecular weight of 522.65 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 78425995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).