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

C20H24N2O5S — CID 11958599

IUPAC5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5S/c1-12(2)13-5-7-15(8-6-13)28-11-16-17(20(24)25)18(27-22-16)19(23)21-10-14-4-3-9-26-14/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPQFOACBWSDJNEU-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.70
Rot. Bonds8

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

5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958599) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958599
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIInChI=1S/C20H24N2O5S/c1-12(2)13-5-7-15(8-6-13)28-11-16-17(20(24)25)18(27-22-16)19(23)21-10-14-4-3-9-26-14/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPQFOACBWSDJNEU-UHFFFAOYSA-N
XLogP3.70
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958520
3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958521
2-acetamido-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)sulfanylpropanamide
CID 3955378
N-(oxolan-2-ylmethyl)-5-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109228822
3-methyl-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)butanamide
CID 110316787
3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958601
2,4,6-trimethyl-1-N,3-N-bis(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 3519038
2-(2-methyl-5-propan-2-ylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 110771074
3-(2,6-dichlorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 1070167
5-N-(2-methylpropyl)-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109102110
N-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47244860
(3S)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7318082

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958599) is 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1.
What is the InChIKey of 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is PQFOACBWSDJNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-12(2)13-5-7-15(8-6-13)28-11-16-17(20(24)25)18(27-22-16)19(23)21-10-14-4-3-9-26-14/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).