5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid

C19H24N2O4S — CID 11958514

IUPAC5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-4-5-10-20-18(22)17-16(19(23)24)15(21-25-17)11-26-14-8-6-13(7-9-14)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyUDMKAMNKBRZQJI-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.32
Rot. Bonds9

About 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid

5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958514) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958514
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-4-5-10-20-18(22)17-16(19(23)24)15(21-25-17)11-26-14-8-6-13(7-9-14)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyUDMKAMNKBRZQJI-UHFFFAOYSA-N
XLogP4.32
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958514) is 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is CCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O.
What is the InChIKey of 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is UDMKAMNKBRZQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-5-10-20-18(22)17-16(19(23)24)15(21-25-17)11-26-14-8-6-13(7-9-14)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).