N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C24H22N4O4S — CID 3493210

IUPACN-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H22N4O4S/c1-15-10-16(2)12-17(11-15)25-23(29)14-33-24-26-19-13-18(28(30)31)8-9-20(19)27(24)21-6-4-5-7-22(21)32-3/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyIIENKLJCGXQLTN-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.29
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 3493210) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID3493210
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H22N4O4S/c1-15-10-16(2)12-17(11-15)25-23(29)14-33-24-26-19-13-18(28(30)31)8-9-20(19)27(24)21-6-4-5-7-22(21)32-3/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyIIENKLJCGXQLTN-UHFFFAOYSA-N
XLogP5.29
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
2-[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 23989847
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 3493210) is N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is COc1ccccc1-n1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is IIENKLJCGXQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15-10-16(2)12-17(11-15)25-23(29)14-33-24-26-19-13-18(28(30)31)8-9-20(19)27(24)21-6-4-5-7-22(21)32-3/h4-13H,14H2,1-3H3,(H,25,29).
What are the key properties of N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 462.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3493210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).