2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C17H27N3O3S2 — CID 17412864

IUPAC2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n(C2CCCCC2)c1C
InChIInChI=1S/C17H27N3O3S2/c1-12-13(2)20(15-6-4-3-5-7-15)17(18-12)24-10-16(21)19-14-8-9-25(22,23)11-14/h14-15H,3-11H2,1-2H3,(H,19,21)
InChIKeyQFESUDLHMVWJTR-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.40
Rot. Bonds5

About 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 17412864) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID17412864
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n(C2CCCCC2)c1C
InChIInChI=1S/C17H27N3O3S2/c1-12-13(2)20(15-6-4-3-5-7-15)17(18-12)24-10-16(21)19-14-8-9-25(22,23)11-14/h14-15H,3-11H2,1-2H3,(H,19,21)
InChIKeyQFESUDLHMVWJTR-UHFFFAOYSA-N
XLogP2.40
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40972087
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142
1-cyclohexyl-4,5-dimethyl-2-(2-methylprop-2-enylsulfanyl)imidazole
CID 47111020
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 51190971
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 60545973
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9376761
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9291207
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 40657001
N-(2-cyano-3-methylbutan-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 46815341
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9378076

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 17412864) is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n(C2CCCCC2)c1C.
What is the InChIKey of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QFESUDLHMVWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-12-13(2)20(15-6-4-3-5-7-15)17(18-12)24-10-16(21)19-14-8-9-25(22,23)11-14/h14-15H,3-11H2,1-2H3,(H,19,21).
What are the key properties of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 385.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 17412864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).