4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

C16H18N4O2S — CID 75393588

IUPAC4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CSCCN3CCOCC3)o2)cc1
InChIInChI=1S/C16H18N4O2S/c17-11-13-1-3-14(4-2-13)16-19-18-15(22-16)12-23-10-7-20-5-8-21-9-6-20/h1-4H,5-10,12H2
InChIKeyWLHRJCZBVZFTAJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.17
Rot. Bonds6

About 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 75393588) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID75393588
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CSCCN3CCOCC3)o2)cc1
InChIInChI=1S/C16H18N4O2S/c17-11-13-1-3-14(4-2-13)16-19-18-15(22-16)12-23-10-7-20-5-8-21-9-6-20/h1-4H,5-10,12H2
InChIKeyWLHRJCZBVZFTAJ-UHFFFAOYSA-N
XLogP2.17
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 865292
2-[[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155692
2-[[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 24687785
3-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(morpholin-4-yl)propan-1-one
CID 851283
3-{[5-(2-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(morpholin-4-yl)propan-1-one
CID 851288
2-[5-(3-Fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 859889
2-((4-Methylpiperazin-1-yl)methyl)-5-(p-tolyl)-1,3,4-oxadiazole
CID 8029557
1-Ethyl-4-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl}piperazine
CID 8030976
1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 16537172
1-(Morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
CID 866838
1-(4-Methylpiperidin-1-yl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155682
4-(3-{[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)morpholine
CID 851249

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile (CID 75393588) is 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nnc(CSCCN3CCOCC3)o2)cc1.
What is the InChIKey of 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is WLHRJCZBVZFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c17-11-13-1-3-14(4-2-13)16-19-18-15(22-16)12-23-10-7-20-5-8-21-9-6-20/h1-4H,5-10,12H2.
What are the key properties of 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 330.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 75393588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).