3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H14N2O3S — CID 62963811

IUPAC3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ccsc1-c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-7(6-10(15)16)5-9-13-14-12(17-9)11-8(2)3-4-18-11/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyCNGPBLGDNBFBBS-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.76
Rot. Bonds5

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

3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 62963811) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID62963811
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1ccsc1-c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-7(6-10(15)16)5-9-13-14-12(17-9)11-8(2)3-4-18-11/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyCNGPBLGDNBFBBS-UHFFFAOYSA-N
XLogP2.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79807918
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965529
4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965876
2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95100278
2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95100279
4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
2-(methoxymethyl)-5-(3-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 53017537
4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965353
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
N-[(4-methylphenyl)methyl]-2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 53162117

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 62963811) is 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1ccsc1-c1nnc(CC(C)CC(=O)O)o1.
What is the InChIKey of 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is CNGPBLGDNBFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7(6-10(15)16)5-9-13-14-12(17-9)11-8(2)3-4-18-11/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 62963811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).