3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide

C15H18N4O2S — CID 39969916

IUPAC3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCSc2nccn2C)c1
InChIInChI=1S/C15H18N4O2S/c1-11(20)18-13-5-3-4-12(10-13)14(21)16-7-9-22-15-17-6-8-19(15)2/h3-6,8,10H,7,9H2,1-2H3,(H,16,21)(H,18,20)
InChIKeyRKZQADJSCMZZLY-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.90
Rot. Bonds6

About 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide

3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide (PubChem CID 39969916) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
PubChem CID39969916
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCSc2nccn2C)c1
InChIInChI=1S/C15H18N4O2S/c1-11(20)18-13-5-3-4-12(10-13)14(21)16-7-9-22-15-17-6-8-19(15)2/h3-6,8,10H,7,9H2,1-2H3,(H,16,21)(H,18,20)
InChIKeyRKZQADJSCMZZLY-UHFFFAOYSA-N
XLogP1.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
3-acetamido-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzamide
CID 110796161
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 17463603
(2S)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40608479
3-acetamido-N-ethylbenzamide
CID 17230670

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide?
The IUPAC name of 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide (CID 39969916) is 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide?
The canonical SMILES for 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide is CC(=O)Nc1cccc(C(=O)NCCSc2nccn2C)c1.
What is the InChIKey of 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide?
The InChIKey is RKZQADJSCMZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11(20)18-13-5-3-4-12(10-13)14(21)16-7-9-22-15-17-6-8-19(15)2/h3-6,8,10H,7,9H2,1-2H3,(H,16,21)(H,18,20).
What are the key properties of 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide?
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide has a molecular weight of 318.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 39969916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).