N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide

C24H33N3O2S — CID 55590145

IUPACN-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)C(C)Sc2nc(C)c(C)n2C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O2S/c1-16-17(2)27(22-8-6-5-7-9-22)24(26-16)30-18(3)23(29)21-12-10-20(11-13-21)14-15-25-19(4)28/h10-13,18,22H,5-9,14-15H2,1-4H3,(H,25,28)
InChIKeyUIHRQHSJFNGWLJ-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.05
Rot. Bonds8

About N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide

N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide (PubChem CID 55590145) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide
PubChem CID55590145
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC NameN-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)C(C)Sc2nc(C)c(C)n2C2CCCCC2)cc1
InChIInChI=1S/C24H33N3O2S/c1-16-17(2)27(22-8-6-5-7-9-22)24(26-16)30-18(3)23(29)21-12-10-20(11-13-21)14-15-25-19(4)28/h10-13,18,22H,5-9,14-15H2,1-4H3,(H,25,28)
InChIKeyUIHRQHSJFNGWLJ-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 17458015
(2S)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-ethylpropanamide
CID 40670044
(2R)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 40657072
N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 45354140
(2S)-N-(3-acetylphenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492295
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one
CID 40687443
N-(2-chlorophenyl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 46625671
N-cyclohexyl-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-methylpropanamide
CID 75853849
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
N-[2-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 46638648
(2S)-1-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7416859

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide (CID 55590145) is N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(C(=O)C(C)Sc2nc(C)c(C)n2C2CCCCC2)cc1.
What is the InChIKey of N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide?
The InChIKey is UIHRQHSJFNGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16-17(2)27(22-8-6-5-7-9-22)24(26-16)30-18(3)23(29)21-12-10-20(11-13-21)14-15-25-19(4)28/h10-13,18,22H,5-9,14-15H2,1-4H3,(H,25,28).
What are the key properties of N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide?
N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide has a molecular weight of 427.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 55590145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).