N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide

C23H26N4O4S — CID 23799328

IUPACN-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H26N4O4S/c1-25(16-8-4-3-5-9-16)22(28)15-32-23-24-18-14-17(27(29)30)12-13-19(18)26(23)20-10-6-7-11-21(20)31-2/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3
InChIKeyFZERIVMSLNLUTC-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.83
Rot. Bonds7

About N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide

N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 23799328) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID23799328
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H26N4O4S/c1-25(16-8-4-3-5-9-16)22(28)15-32-23-24-18-14-17(27(29)30)12-13-19(18)26(23)20-10-6-7-11-21(20)31-2/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3
InChIKeyFZERIVMSLNLUTC-UHFFFAOYSA-N
XLogP4.83
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
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

1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
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
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
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-[4-(trifluoromethyl)phenyl]acetamide
CID 5131633

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide (CID 23799328) is N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide is COc1ccccc1-n1c(SCC(=O)N(C)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is FZERIVMSLNLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-25(16-8-4-3-5-9-16)22(28)15-32-23-24-18-14-17(27(29)30)12-13-19(18)26(23)20-10-6-7-11-21(20)31-2/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3.
What are the key properties of N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide?
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 454.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 23799328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).