2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C14H21N3O2S — CID 106527680

IUPAC2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCCOC1(c2noc(CSCC#N)n2)CCC(C)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-18-14(6-4-11(2)5-7-14)13-16-12(19-17-13)10-20-9-8-15/h11H,3-7,9-10H2,1-2H3
InChIKeyKIQTWGGXBMCCQQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.27
Rot. Bonds6

About 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106527680) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106527680
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCCOC1(c2noc(CSCC#N)n2)CCC(C)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-18-14(6-4-11(2)5-7-14)13-16-12(19-17-13)10-20-9-8-15/h11H,3-7,9-10H2,1-2H3
InChIKeyKIQTWGGXBMCCQQ-UHFFFAOYSA-N
XLogP3.27
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 116742654
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116742591
4-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781736
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742645
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116742661
3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780415
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104677069
2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 116744145
4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527106
2-[[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106524692
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742888
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781360

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106527680) is 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CCOC1(c2noc(CSCC#N)n2)CCC(C)CC1.
What is the InChIKey of 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is KIQTWGGXBMCCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-18-14(6-4-11(2)5-7-14)13-16-12(19-17-13)10-20-9-8-15/h11H,3-7,9-10H2,1-2H3.
What are the key properties of 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).