3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C18H18N2O3S — CID 38135695

IUPAC3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1ccc(C(=O)Cn2nc(-c3cccs3)oc2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)13-8-6-12(7-9-13)14(21)11-20-17(22)23-16(19-20)15-5-4-10-24-15/h4-10H,11H2,1-3H3
InChIKeyHRCXXTFUNFSRMS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 38135695) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID38135695
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1ccc(C(=O)Cn2nc(-c3cccs3)oc2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)13-8-6-12(7-9-13)14(21)11-20-17(22)23-16(19-20)15-5-4-10-24-15/h4-10H,11H2,1-3H3
InChIKeyHRCXXTFUNFSRMS-UHFFFAOYSA-N
XLogP3.75
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

[4-[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]phenyl]urea
CID 34006331
4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide
CID 24514379
3-methyl-N-[4-[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]phenyl]butanamide
CID 27144372
3-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47027015
N-(2-methylpropyl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 36764449
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 51259459
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
3-[(2S)-2-aminobutyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 95849400
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
N-(benzylcarbamoyl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 26550672
N-methyl-N-(4-methylcyclohexyl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 38136010
N-methyl-3-[[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]amino]benzamide
CID 38136167

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 38135695) is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is CC(C)(C)c1ccc(C(=O)Cn2nc(-c3cccs3)oc2=O)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is HRCXXTFUNFSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-18(2,3)13-8-6-12(7-9-13)14(21)11-20-17(22)23-16(19-20)15-5-4-10-24-15/h4-10H,11H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 38135695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).