N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C25H24N4O4S — CID 23825190

IUPACN-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C25H24N4O4S/c1-3-27(16-18-9-5-4-6-10-18)24(30)17-34-25-26-20-15-19(29(31)32)13-14-21(20)28(25)22-11-7-8-12-23(22)33-2/h4-15H,3,16-17H2,1-2H3
InChIKeyTXTRJJGNDKGUKF-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.08
Rot. Bonds9

About N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 23825190) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID23825190
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C25H24N4O4S/c1-3-27(16-18-9-5-4-6-10-18)24(30)17-34-25-26-20-15-19(29(31)32)13-14-21(20)28(25)22-11-7-8-12-23(22)33-2/h4-15H,3,16-17H2,1-2H3
InChIKeyTXTRJJGNDKGUKF-UHFFFAOYSA-N
XLogP5.08
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.08
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

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
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-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
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
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
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-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 23825190) is N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is CCN(Cc1ccccc1)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC.
What is the InChIKey of N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is TXTRJJGNDKGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-27(16-18-9-5-4-6-10-18)24(30)17-34-25-26-20-15-19(29(31)32)13-14-21(20)28(25)22-11-7-8-12-23(22)33-2/h4-15H,3,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 476.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 23825190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).