2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide

C16H17ClN4OS — CID 87018865

IUPAC2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4OS/c1-2-20(9-4-7-18)15(22)12-23-16-19-8-10-21(16)14-6-3-5-13(17)11-14/h3,5-6,8,10-11H,2,4,9,12H2,1H3
InChIKeyAIDSKIIZRXMRFJ-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide (PubChem CID 87018865) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
PubChem CID87018865
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
SMILESCCN(CCC#N)C(=O)CSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4OS/c1-2-20(9-4-7-18)15(22)12-23-16-19-8-10-21(16)14-6-3-5-13(17)11-14/h3,5-6,8,10-11H,2,4,9,12H2,1H3
InChIKeyAIDSKIIZRXMRFJ-UHFFFAOYSA-N
XLogP3.38
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 46806811
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
1-(3-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)imidazole
CID 47134933
N-tert-butyl-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17458683
N,N-bis(2-cyanoethyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 42988755
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36621913
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 29484884
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 35349516
4-chloro-N'-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 46811521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide?
The IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide (CID 87018865) is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide is CCN(CCC#N)C(=O)CSc1nccn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide?
The InChIKey is AIDSKIIZRXMRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-2-20(9-4-7-18)15(22)12-23-16-19-8-10-21(16)14-6-3-5-13(17)11-14/h3,5-6,8,10-11H,2,4,9,12H2,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide?
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide has a molecular weight of 348.86 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide is sourced from PubChem (CID 87018865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).