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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[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
SMILESCSN1CCC(c2ccc3c(c2)n(C2CCN(C)CC2)c(=O)n3Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
InChIInChI=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
InChIKeyJYKATMKZFYKPAE-UHFFFAOYSA-N
MW569.68 g/mol
LogP4.96
Rot. Bonds7

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 Name1-[[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 CID155729519
Molecular FormulaC28H33F2N7O2S
Molecular Weight569.68 g/mol
Exact Mass569.24
IUPAC Name1-[[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
SMILESCSN1CCC(c2ccc3c(c2)n(C2CCN(C)CC2)c(=O)n3Cc2ccc(-c3nnc(C(F)F)o3)cn2)CC1
InChIInChI=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
InChIKeyJYKATMKZFYKPAE-UHFFFAOYSA-N
XLogP4.96
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).

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