N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide

C23H19N3O4S — CID 35397571

IUPACN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C23H19N3O4S/c1-25-17-11-16(24-22(27)14-8-9-19-20(10-14)30-13-29-19)21(12-18(17)26(2)23(25)28)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyHEJHPDPEFDBVIR-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.01
Rot. Bonds4

About N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 35397571) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID35397571
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C23H19N3O4S/c1-25-17-11-16(24-22(27)14-8-9-19-20(10-14)30-13-29-19)21(12-18(17)26(2)23(25)28)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyHEJHPDPEFDBVIR-UHFFFAOYSA-N
XLogP4.01
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603915
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397459
3-methoxy-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397739
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
N-(2-oxo-1H-pyridin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110744331
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
N-(1-methyl-2-oxoquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 138583386

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide (CID 35397571) is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide is Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HEJHPDPEFDBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-25-17-11-16(24-22(27)14-8-9-19-20(10-14)30-13-29-19)21(12-18(17)26(2)23(25)28)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide?
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 35397571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).