1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide

C26H31F2N3O4S — CID 175457154

IUPAC1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC(n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21)C(C)(C)O
InChIInChI=1S/C26H31F2N3O4S/c1-16(25(2,3)34)30-21-14-17(22(32)29-26(4)10-12-36-13-11-26)8-9-20(21)31(24(30)33)18-6-5-7-19(15-18)35-23(27)28/h5-9,14-16,23,34H,10-13H2,1-4H3,(H,29,32)
InChIKeyILOKXIHWAPEKQS-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.74
Rot. Bonds7

About 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide

1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 175457154) has the molecular formula C26H31F2N3O4S and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID175457154
Molecular FormulaC26H31F2N3O4S
Molecular Weight519.61 g/mol
Exact Mass519.20
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC(n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21)C(C)(C)O
InChIInChI=1S/C26H31F2N3O4S/c1-16(25(2,3)34)30-21-14-17(22(32)29-26(4)10-12-36-13-11-26)8-9-20(21)31(24(30)33)18-6-5-7-19(15-18)35-23(27)28/h5-9,14-16,23,34H,10-13H2,1-4H3,(H,29,32)
InChIKeyILOKXIHWAPEKQS-UHFFFAOYSA-N
XLogP4.74
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide (CID 175457154) is 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide is CC(n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21)C(C)(C)O.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is ILOKXIHWAPEKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O4S/c1-16(25(2,3)34)30-21-14-17(22(32)29-26(4)10-12-36-13-11-26)8-9-20(21)31(24(30)33)18-6-5-7-19(15-18)35-23(27)28/h5-9,14-16,23,34H,10-13H2,1-4H3,(H,29,32).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 175457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).