2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide

C20H21N5O5S — CID 4234683

IUPAC2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC(=O)NC(C)C)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N5O5S/c1-12(2)21-19(27)23-18(26)11-31-20-22-14-10-13(25(28)29)8-9-15(14)24(20)16-6-4-5-7-17(16)30-3/h4-10,12H,11H2,1-3H3,(H2,21,23,26,27)
InChIKeyYVWJOKOLQSIHPE-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.27
Rot. Bonds7

About 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 4234683) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID4234683
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC(=O)NC(C)C)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H21N5O5S/c1-12(2)21-19(27)23-18(26)11-31-20-22-14-10-13(25(28)29)8-9-15(14)24(20)16-6-4-5-7-17(16)30-3/h4-10,12H,11H2,1-3H3,(H2,21,23,26,27)
InChIKeyYVWJOKOLQSIHPE-UHFFFAOYSA-N
XLogP3.27
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

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-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 98415719
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (CID 4234683) is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide is COc1ccccc1-n1c(SCC(=O)NC(=O)NC(C)C)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is YVWJOKOLQSIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-12(2)21-19(27)23-18(26)11-31-20-22-14-10-13(25(28)29)8-9-15(14)24(20)16-6-4-5-7-17(16)30-3/h4-10,12H,11H2,1-3H3,(H2,21,23,26,27).
What are the key properties of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide?
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 443.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 4234683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).