3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one

C17H21N3OS — CID 42887155

IUPAC3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
SMILESCc1cc(C)cc(-n2ccnc2SC2CCCCNC2=O)c1
InChIInChI=1S/C17H21N3OS/c1-12-9-13(2)11-14(10-12)20-8-7-19-17(20)22-15-5-3-4-6-18-16(15)21/h7-11,15H,3-6H2,1-2H3,(H,18,21)
InChIKeyGMAUYYGHKJEHJL-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.25
Rot. Bonds3

About 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one

3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one (PubChem CID 42887155) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
PubChem CID42887155
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
SMILESCc1cc(C)cc(-n2ccnc2SC2CCCCNC2=O)c1
InChIInChI=1S/C17H21N3OS/c1-12-9-13(2)11-14(10-12)20-8-7-19-17(20)22-15-5-3-4-6-18-16(15)21/h7-11,15H,3-6H2,1-2H3,(H,18,21)
InChIKeyGMAUYYGHKJEHJL-UHFFFAOYSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551
(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one
CID 33299528
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 42894818
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 55525621
3-methyl-2-(2-oxoazepan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42896925

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one (CID 42887155) is 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one is Cc1cc(C)cc(-n2ccnc2SC2CCCCNC2=O)c1.
What is the InChIKey of 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one?
The InChIKey is GMAUYYGHKJEHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-9-13(2)11-14(10-12)20-8-7-19-17(20)22-15-5-3-4-6-18-16(15)21/h7-11,15H,3-6H2,1-2H3,(H,18,21).
What are the key properties of 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one?
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one has a molecular weight of 315.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one is sourced from PubChem (CID 42887155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).