[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C16H20N2O4S — CID 55533824

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2nc(CC(C)C)no2)s1
InChIInChI=1S/C16H20N2O4S/c1-10(2)8-14-17-15(22-18-14)9-21-16(20)7-5-12(19)13-6-4-11(3)23-13/h4,6,10H,5,7-9H2,1-3H3
InChIKeyRPEHAGQVANQGJO-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.34
Rot. Bonds8

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55533824) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55533824
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2nc(CC(C)C)no2)s1
InChIInChI=1S/C16H20N2O4S/c1-10(2)8-14-17-15(22-18-14)9-21-16(20)7-5-12(19)13-6-4-11(3)23-13/h4,6,10H,5,7-9H2,1-3H3
InChIKeyRPEHAGQVANQGJO-UHFFFAOYSA-N
XLogP3.34
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55522143
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55533914
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 26965111
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36828821
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55533263
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8941213
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate
CID 55533746

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55533824) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2nc(CC(C)C)no2)s1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is RPEHAGQVANQGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(2)8-14-17-15(22-18-14)9-21-16(20)7-5-12(19)13-6-4-11(3)23-13/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 336.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55533824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).