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

C12H18N2O3S — CID 65139161

IUPAC4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(CSC2CCCC2)no1
InChIInChI=1S/C12H18N2O3S/c15-12(16)7-3-6-11-13-10(14-17-11)8-18-9-4-1-2-5-9/h9H,1-8H2,(H,15,16)
InChIKeyOKQSKEQGMLTNJK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.65
Rot. Bonds7

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

4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 65139161) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID65139161
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(CSC2CCCC2)no1
InChIInChI=1S/C12H18N2O3S/c15-12(16)7-3-6-11-13-10(14-17-11)8-18-9-4-1-2-5-9/h9H,1-8H2,(H,15,16)
InChIKeyOKQSKEQGMLTNJK-UHFFFAOYSA-N
XLogP2.65
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 65139112
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65140245
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63892563
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 65139664
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 65139161) is 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CCCc1nc(CSC2CCCC2)no1.
What is the InChIKey of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is OKQSKEQGMLTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-12(16)7-3-6-11-13-10(14-17-11)8-18-9-4-1-2-5-9/h9H,1-8H2,(H,15,16).
What are the key properties of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 65139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).