3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C12H18N2O4S — CID 94991534

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1noc(C)c1CCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-8-11(9(2)18-14-8)3-4-12(15)13-10-5-6-19(16,17)7-10/h10H,3-7H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyWXPKCPDXSIJERH-JTQLQIEISA-N
MW286.35 g/mol
LogP0.53
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 94991534) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID94991534
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1noc(C)c1CCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-8-11(9(2)18-14-8)3-4-12(15)13-10-5-6-19(16,17)7-10/h10H,3-7H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyWXPKCPDXSIJERH-JTQLQIEISA-N
XLogP0.53
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95144868
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110295831
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032108
cis-(1S,3R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675637
N-(3,3-dimethylcyclopentyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 115880663
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 38017187
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 51925382
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)propanamide
CID 47909658
N-[2-(aminomethyl)cyclohexyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 119610269
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propanamide
CID 91626361

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 94991534) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is Cc1noc(C)c1CCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is WXPKCPDXSIJERH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-11(9(2)18-14-8)3-4-12(15)13-10-5-6-19(16,17)7-10/h10H,3-7H2,1-2H3,(H,13,15)/t10-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 286.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 94991534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).