4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C13H14N2O2S — CID 55201047

IUPAC4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(Cc3cccs3)no2)CC1
InChIInChI=1S/C13H14N2O2S/c16-10-5-3-9(4-6-10)13-14-12(15-17-13)8-11-2-1-7-18-11/h1-2,7,9H,3-6,8H2
InChIKeyAEZSNSQQKOZWCX-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.95
Rot. Bonds3

About 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 55201047) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID55201047
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(Cc3cccs3)no2)CC1
InChIInChI=1S/C13H14N2O2S/c16-10-5-3-9(4-6-10)13-14-12(15-17-13)8-11-2-1-7-18-11/h1-2,7,9H,3-6,8H2
InChIKeyAEZSNSQQKOZWCX-UHFFFAOYSA-N
XLogP2.95
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 55201047) is 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCC(c2nc(Cc3cccs3)no2)CC1.
What is the InChIKey of 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is AEZSNSQQKOZWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-10-5-3-9(4-6-10)13-14-12(15-17-13)8-11-2-1-7-18-11/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 262.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 55201047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).