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

C23H25F2N3O3S — CID 175457159

IUPAC1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCCn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21
InChIInChI=1S/C23H25F2N3O3S/c1-3-27-19-13-15(20(29)26-23(2)9-11-32-12-10-23)7-8-18(19)28(22(27)30)16-5-4-6-17(14-16)31-21(24)25/h4-8,13-14,21H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyJLGOWSSQUSRHCO-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.43
Rot. Bonds6

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

1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 175457159) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID175457159
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCCn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21
InChIInChI=1S/C23H25F2N3O3S/c1-3-27-19-13-15(20(29)26-23(2)9-11-32-12-10-23)7-8-18(19)28(22(27)30)16-5-4-6-17(14-16)31-21(24)25/h4-8,13-14,21H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyJLGOWSSQUSRHCO-UHFFFAOYSA-N
XLogP4.43
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide (CID 175457159) is 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide is CCn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSCC3)cc21.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is JLGOWSSQUSRHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-3-27-19-13-15(20(29)26-23(2)9-11-32-12-10-23)7-8-18(19)28(22(27)30)16-5-4-6-17(14-16)31-21(24)25/h4-8,13-14,21H,3,9-12H2,1-2H3,(H,26,29).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 175457159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).