4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile

C17H19N3O2S — CID 30704688

IUPAC4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(C3CCCCC3)o2)cc1
InChIInChI=1S/C17H19N3O2S/c18-12-13-6-8-15(9-7-13)21-10-11-23-17-20-19-16(22-17)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyRDZAWMRFGFVZMG-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.16
Rot. Bonds6

About 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile

4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 30704688) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID30704688
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(C3CCCCC3)o2)cc1
InChIInChI=1S/C17H19N3O2S/c18-12-13-6-8-15(9-7-13)21-10-11-23-17-20-19-16(22-17)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyRDZAWMRFGFVZMG-UHFFFAOYSA-N
XLogP4.16
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[(5-cycloheptyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
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3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 21373909
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile (CID 30704688) is 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(C3CCCCC3)o2)cc1.
What is the InChIKey of 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is RDZAWMRFGFVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c18-12-13-6-8-15(9-7-13)21-10-11-23-17-20-19-16(22-17)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2.
What are the key properties of 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 329.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 30704688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).