N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C20H22N4O4S — CID 7247405

IUPACN-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCC[C@@H](C)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C20H22N4O4S/c1-4-13(2)21-19(25)12-29-20-22-15-11-14(24(26)27)9-10-16(15)23(20)17-7-5-6-8-18(17)28-3/h5-11,13H,4,12H2,1-3H3,(H,21,25)/t13-/m1/s1
InChIKeyWHRZNFIEJHORNC-CYBMUJFWSA-N
MW414.49 g/mol
LogP3.95
Rot. Bonds8

About N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 7247405) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID7247405
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCC[C@@H](C)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC
InChIInChI=1S/C20H22N4O4S/c1-4-13(2)21-19(25)12-29-20-22-15-11-14(24(26)27)9-10-16(15)23(20)17-7-5-6-8-18(17)28-3/h5-11,13H,4,12H2,1-3H3,(H,21,25)/t13-/m1/s1
InChIKeyWHRZNFIEJHORNC-CYBMUJFWSA-N
XLogP3.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.95
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

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
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
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,N-bis(2-methylpropyl)acetamide
CID 5192645
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-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23826310
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 7247405) is N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is CC[C@@H](C)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1OC.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is WHRZNFIEJHORNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-13(2)21-19(25)12-29-20-22-15-11-14(24(26)27)9-10-16(15)23(20)17-7-5-6-8-18(17)28-3/h5-11,13H,4,12H2,1-3H3,(H,21,25)/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 414.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7247405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).