1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one

C28H33F2N7O2S — CID 155729519

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 155729519) has the molecular formula C28H33F2N7O2S and a molecular weight of 569.68 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one
• PubChem CID: 155729519
• Molecular Formula: C28H33F2N7O2S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.24
• IUPAC Name: 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one
• SMILES: CSN1CCC(c2ccc3c(c2)n(C2CCN(C)CC2)c(=O)n3Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
• InChI: InChI=1S/C28H33F2N7O2S/c1-34-11-9-22(10-12-34)37-24-15-19(18-7-13-35(40-2)14-8-18)4-6-23(24)36(28(37)38)17-21-5-3-20(16-31-21)26-32-33-27(39-26)25(29)30/h3-6,15-16,18,22,25H,7-14,17H2,1-2H3
• InChIKey: JYKATMKZFYKPAE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 85.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one?

The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one (CID 155729519) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one.

What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one?

The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one is CSN1CCC(c2ccc3c(c2)n(C2CCN(C)CC2)c(=O)n3Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1.

What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one?

The InChIKey is JYKATMKZFYKPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2S/c1-34-11-9-22(10-12-34)37-24-15-19(18-7-13-35(40-2)14-8-18)4-6-23(24)36(28(37)38)17-21-5-3-20(16-31-21)26-32-33-27(39-26)25(29)30/h3-6,15-16,18,22,25H,7-14,17H2,1-2H3.

What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one?

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 569.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(1-methylpiperidin-4-yl)-5-(1-methylsulfanylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 155729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).