N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C27H25N3O2S — CID 3134298

IUPACN-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H25N3O2S/c1-18-9-12-22(13-10-18)26(32)30-24(21-7-5-4-6-8-21)16-28-27(30)33-17-25(31)29-23-14-11-19(2)15-20(23)3/h4-16H,17H2,1-3H3,(H,29,31)
InChIKeyQTCYKZQYTWPPMI-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.89
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 3134298) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID3134298
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H25N3O2S/c1-18-9-12-22(13-10-18)26(32)30-24(21-7-5-4-6-8-21)16-28-27(30)33-17-25(31)29-23-14-11-19(2)15-20(23)3/h4-16H,17H2,1-3H3,(H,29,31)
InChIKeyQTCYKZQYTWPPMI-UHFFFAOYSA-N
XLogP5.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 3134298) is N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide is Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is QTCYKZQYTWPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-18-9-12-22(13-10-18)26(32)30-24(21-7-5-4-6-8-21)16-28-27(30)33-17-25(31)29-23-14-11-19(2)15-20(23)3/h4-16H,17H2,1-3H3,(H,29,31).
What are the key properties of N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 455.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[1-(4-methylbenzoyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3134298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).