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

C27H24ClF2N5O2S — CID 171776154

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

2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 171776154) has the molecular formula C27H24ClF2N5O2S and a molecular weight of 556.04 g/mol. Its IUPAC name is 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 171776154
• Molecular Formula: C27H24ClF2N5O2S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.13
• IUPAC Name: 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(Cl)cc2c1ncn2CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
• InChI: InChI=1S/C27H24ClF2N5O2S/c1-15-9-17(28)10-22-26(15)31-14-35(22)12-24(36)34-7-5-16(6-8-34)27-32-21(13-38-27)20-11-23(37-33-20)25-18(29)3-2-4-19(25)30/h2-4,9-10,13-14,16,23H,5-8,11-12H2,1H3
• InChIKey: JTYSQCBYDZCRFG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 171776154) is 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(Cl)cc2c1ncn2CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1.

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

The InChIKey is JTYSQCBYDZCRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O2S/c1-15-9-17(28)10-22-26(15)31-14-35(22)12-24(36)34-7-5-16(6-8-34)27-32-21(13-38-27)20-11-23(37-33-20)25-18(29)3-2-4-19(25)30/h2-4,9-10,13-14,16,23H,5-8,11-12H2,1H3.

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

2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 556.04 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-4-methylbenzimidazol-1-yl)-1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171776154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).