1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone

C28H27F2N5O2S — CID 171776163

About 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone (PubChem CID 171776163) has the molecular formula C28H27F2N5O2S and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone
• PubChem CID: 171776163
• Molecular Formula: C28H27F2N5O2S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone
• SMILES: CCc1nc2ccccc2n1CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
• InChI: InChI=1S/C28H27F2N5O2S/c1-2-25-31-20-8-3-4-9-23(20)35(25)15-26(36)34-12-10-17(11-13-34)28-32-22(16-38-28)21-14-24(37-33-21)27-18(29)6-5-7-19(27)30/h3-9,16-17,24H,2,10-15H2,1H3
• InChIKey: VKAKBLRYVGNAPV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone?

The IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone (CID 171776163) is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone is CCc1nc2ccccc2n1CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1.

What is the InChIKey of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone?

The InChIKey is VKAKBLRYVGNAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2S/c1-2-25-31-20-8-3-4-9-23(20)35(25)15-26(36)34-12-10-17(11-13-34)28-32-22(16-38-28)21-14-24(37-33-21)27-18(29)6-5-7-19(27)30/h3-9,16-17,24H,2,10-15H2,1H3.

What are the key properties of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone?

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone has a molecular weight of 535.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(2-ethylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 171776163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).