1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide

C24H27F2N3O6S — CID 174231260

IUPAC1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)n(C2CCOCC2)c(=O)n3-c2cccc(OC(F)F)c2)CS(O)(O)C1
InChIInChI=1S/C24H27F2N3O6S/c1-24(13-36(32,33)14-24)27-21(30)15-5-6-19-20(11-15)28(16-7-9-34-10-8-16)23(31)29(19)17-3-2-4-18(12-17)35-22(25)26/h2-6,11-12,16,22,32-33H,7-10,13-14H2,1H3,(H,27,30)
InChIKeyYBYFROPGIPSDGR-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.00
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide

1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 174231260) has the molecular formula C24H27F2N3O6S and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID174231260
Molecular FormulaC24H27F2N3O6S
Molecular Weight523.56 g/mol
Exact Mass523.16
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)n(C2CCOCC2)c(=O)n3-c2cccc(OC(F)F)c2)CS(O)(O)C1
InChIInChI=1S/C24H27F2N3O6S/c1-24(13-36(32,33)14-24)27-21(30)15-5-6-19-20(11-15)28(16-7-9-34-10-8-16)23(31)29(19)17-3-2-4-18(12-17)35-22(25)26/h2-6,11-12,16,22,32-33H,7-10,13-14H2,1H3,(H,27,30)
InChIKeyYBYFROPGIPSDGR-UHFFFAOYSA-N
XLogP4.00
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide (CID 174231260) is 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)n(C2CCOCC2)c(=O)n3-c2cccc(OC(F)F)c2)CS(O)(O)C1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is YBYFROPGIPSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O6S/c1-24(13-36(32,33)14-24)27-21(30)15-5-6-19-20(11-15)28(16-7-9-34-10-8-16)23(31)29(19)17-3-2-4-18(12-17)35-22(25)26/h2-6,11-12,16,22,32-33H,7-10,13-14H2,1H3,(H,27,30).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 174231260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).