butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate

C23H31N3O3S — CID 7492327

IUPACbutyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-5-14-29-22(28)18-10-12-19(13-11-18)25-21(27)15-30-23-24-16(2)17(3)26(23)20-8-6-7-9-20/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27)
InChIKeyPJETWPPQUMZGJZ-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.30
Rot. Bonds9

About butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate

butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7492327) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID7492327
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Namebutyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-5-14-29-22(28)18-10-12-19(13-11-18)25-21(27)15-30-23-24-16(2)17(3)26(23)20-8-6-7-9-20/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27)
InChIKeyPJETWPPQUMZGJZ-UHFFFAOYSA-N
XLogP5.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7492618
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 60545973
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9291207
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 7492327) is butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C2CCCC2)cc1.
What is the InChIKey of butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is PJETWPPQUMZGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-5-14-29-22(28)18-10-12-19(13-11-18)25-21(27)15-30-23-24-16(2)17(3)26(23)20-8-6-7-9-20/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27).
What are the key properties of butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 429.59 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7492327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).