2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid

C13H18N2O3S — CID 80621211

IUPAC2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(C2CCCS2)no1
InChIInChI=1S/C13H18N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h8-10H,1-7H2,(H,16,17)
InChIKeyKBXBLQSCNHUEFG-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.00
Rot. Bonds3

About 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid

2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 80621211) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID80621211
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(C2CCCS2)no1
InChIInChI=1S/C13H18N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h8-10H,1-7H2,(H,16,17)
InChIKeyKBXBLQSCNHUEFG-UHFFFAOYSA-N
XLogP3.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 116799749
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526057
N-ethyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 80637975
(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 104963077
6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 79971472
2-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979863
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 80639037
2-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979771
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 112753696
N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201081
5-[(3S)-piperidin-3-yl]-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 104911980
N-propyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200662

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (CID 80621211) is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc(C2CCCS2)no1.
What is the InChIKey of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KBXBLQSCNHUEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h8-10H,1-7H2,(H,16,17).
What are the key properties of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 80621211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).