4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C15H18N4O — CID 62136931

IUPAC4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(C)NCCCc1nnc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C15H18N4O/c1-11(2)17-9-3-4-14-18-19-15(20-14)13-7-5-12(10-16)6-8-13/h5-8,11,17H,3-4,9H2,1-2H3
InChIKeyBGJBSYWERRKZQW-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.54
Rot. Bonds6

About 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 62136931) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID62136931
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(C)NCCCc1nnc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C15H18N4O/c1-11(2)17-9-3-4-14-18-19-15(20-14)13-7-5-12(10-16)6-8-13/h5-8,11,17H,3-4,9H2,1-2H3
InChIKeyBGJBSYWERRKZQW-UHFFFAOYSA-N
XLogP2.54
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
CID 63748672
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138740
3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79206312
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
4-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62138664
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164161
3-[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79084387
3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 114021771
N-propan-2-yl-3-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 114031386
3-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62278623
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 62136931) is 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CC(C)NCCCc1nnc(-c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is BGJBSYWERRKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-11(2)17-9-3-4-14-18-19-15(20-14)13-7-5-12(10-16)6-8-13/h5-8,11,17H,3-4,9H2,1-2H3.
What are the key properties of 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 62136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).