butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate

C18H22N2O4S — CID 55518313

IUPACbutyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-5-10-23-17(22)14-6-8-15(9-7-14)20-16(21)11-25-18-19-12(2)13(3)24-18/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyXBFUJHXNWVXOCZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.98
Rot. Bonds8

About butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 55518313) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID55518313
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namebutyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-5-10-23-17(22)14-6-8-15(9-7-14)20-16(21)11-25-18-19-12(2)13(3)24-18/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyXBFUJHXNWVXOCZ-UHFFFAOYSA-N
XLogP3.98
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.98
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 4573662
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-phenylacetamide
CID 9456919
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7492327
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
N-(3-amino-4-methylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 106922312
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 55518313) is butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1.
What is the InChIKey of butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is XBFUJHXNWVXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-5-10-23-17(22)14-6-8-15(9-7-14)20-16(21)11-25-18-19-12(2)13(3)24-18/h6-9H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 362.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 55518313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).