(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C18H18N2O4S — CID 9488900

IUPAC(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(C)c1cccc(OC(=O)CCn2nc(-c3cccs3)oc2=O)c1
InChIInChI=1S/C18H18N2O4S/c1-12(2)13-5-3-6-14(11-13)23-16(21)8-9-20-18(22)24-17(19-20)15-7-4-10-25-15/h3-7,10-12H,8-9H2,1-2H3
InChIKeyKNYOZYVABDDGJN-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.68
Rot. Bonds6

About (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 9488900) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID9488900
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(C)c1cccc(OC(=O)CCn2nc(-c3cccs3)oc2=O)c1
InChIInChI=1S/C18H18N2O4S/c1-12(2)13-5-3-6-14(11-13)23-16(21)8-9-20-18(22)24-17(19-20)15-7-4-10-25-15/h3-7,10-12H,8-9H2,1-2H3
InChIKeyKNYOZYVABDDGJN-UHFFFAOYSA-N
XLogP3.68
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 18283481
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 27091428
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522597
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 27091179
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 42920931
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 17397101
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46675949
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 36989883
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 36989794
(4-bromophenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639960
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 9488900) is (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(C)c1cccc(OC(=O)CCn2nc(-c3cccs3)oc2=O)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is KNYOZYVABDDGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(2)13-5-3-6-14(11-13)23-16(21)8-9-20-18(22)24-17(19-20)15-7-4-10-25-15/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 358.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 9488900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).