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

C14H22N2O3S — CID 65139112

IUPAC4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CSC2CCCC2)no1
InChIInChI=1S/C14H22N2O3S/c1-14(2,8-13(17)18)7-12-15-11(16-19-12)9-20-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyMVEOOCOTONBRRB-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.29
Rot. Bonds7

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

4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 65139112) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
PubChem CID65139112
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CSC2CCCC2)no1
InChIInChI=1S/C14H22N2O3S/c1-14(2,8-13(17)18)7-12-15-11(16-19-12)9-20-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyMVEOOCOTONBRRB-UHFFFAOYSA-N
XLogP3.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873
4-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-3,3-dimethylbutanoic acid
CID 80609878
[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
3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261429
3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 80620918
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798500
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 65140557

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (CID 65139112) is 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc(CSC2CCCC2)no1.
What is the InChIKey of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is MVEOOCOTONBRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,8-13(17)18)7-12-15-11(16-19-12)9-20-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 3.29, 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 65139112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).