2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol

C15H20N2O3S — CID 137017804

IUPAC2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol
SMILESCOC1(c2noc(-c3sccc3O)n2)CCC(C)(C)CC1
InChIInChI=1S/C15H20N2O3S/c1-14(2)5-7-15(19-3,8-6-14)13-16-12(20-17-13)11-10(18)4-9-21-11/h4,9,18H,5-8H2,1-3H3
InChIKeyWRGDKIJSHBVTDA-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.95
Rot. Bonds3

About 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol

2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol (PubChem CID 137017804) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol.

Molecular Properties

Compound Name2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol
PubChem CID137017804
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol
SMILESCOC1(c2noc(-c3sccc3O)n2)CCC(C)(C)CC1
InChIInChI=1S/C15H20N2O3S/c1-14(2)5-7-15(19-3,8-6-14)13-16-12(20-17-13)11-10(18)4-9-21-11/h4,9,18H,5-8H2,1-3H3
InChIKeyWRGDKIJSHBVTDA-UHFFFAOYSA-N
XLogP3.95
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol with MolForge

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Related Compounds

2-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol
CID 137017797
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928492
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904519
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904298
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857835
5-chloro-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136773854
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136773857
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 104612057
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904541
2-chloro-4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017762
2-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 116742281
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 104609683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol?
The IUPAC name of 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol (CID 137017804) is 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol.
What is the SMILES notation for 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol?
The canonical SMILES for 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol is COC1(c2noc(-c3sccc3O)n2)CCC(C)(C)CC1.
What is the InChIKey of 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol?
The InChIKey is WRGDKIJSHBVTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-14(2)5-7-15(19-3,8-6-14)13-16-12(20-17-13)11-10(18)4-9-21-11/h4,9,18H,5-8H2,1-3H3.
What are the key properties of 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol?
2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol has a molecular weight of 308.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol is sourced from PubChem (CID 137017804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).