N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide

C19H18N4O3S — CID 4594657

IUPACN-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N4O3S/c1-13-3-4-14(2)17(11-13)21-18(24)12-27-19-20-9-10-22(19)15-5-7-16(8-6-15)23(25)26/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyWCNMRYKKOCCCJM-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.13
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide

N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 4594657) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID4594657
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N4O3S/c1-13-3-4-14(2)17(11-13)21-18(24)12-27-19-20-9-10-22(19)15-5-7-16(8-6-15)23(25)26/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyWCNMRYKKOCCCJM-UHFFFAOYSA-N
XLogP4.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 30802090
2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 5071095
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870894
N-(2,5-dimethylphenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246354
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
N-(2,3-dimethylphenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3253704
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 30802040
N-(2,5-dimethylphenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151271
2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 7386681
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3909460
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3683998

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide (CID 4594657) is N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide is Cc1ccc(C)c(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is WCNMRYKKOCCCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13-3-4-14(2)17(11-13)21-18(24)12-27-19-20-9-10-22(19)15-5-7-16(8-6-15)23(25)26/h3-11H,12H2,1-2H3,(H,21,24).
What are the key properties of N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 382.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4594657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).