4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C20H16N4O3 — CID 53127128

IUPAC4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCCN1C(=O)COc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc21
InChIInChI=1S/C20H16N4O3/c1-2-9-24-16-10-15(7-8-17(16)26-12-18(24)25)19-22-20(27-23-19)14-5-3-13(11-21)4-6-14/h3-8,10H,2,9,12H2,1H3
InChIKeyRFHCIDCECIBBCU-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.41
Rot. Bonds4

About 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 53127128) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID53127128
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCCN1C(=O)COc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc21
InChIInChI=1S/C20H16N4O3/c1-2-9-24-16-10-15(7-8-17(16)26-12-18(24)25)19-22-20(27-23-19)14-5-3-13(11-21)4-6-14/h3-8,10H,2,9,12H2,1H3
InChIKeyRFHCIDCECIBBCU-UHFFFAOYSA-N
XLogP3.41
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
CID 53127113
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127156
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
N-[(1S)-1-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 95092162
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53032063
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 53127128) is 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCCN1C(=O)COc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc21.
What is the InChIKey of 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is RFHCIDCECIBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-2-9-24-16-10-15(7-8-17(16)26-12-18(24)25)19-22-20(27-23-19)14-5-3-13(11-21)4-6-14/h3-8,10H,2,9,12H2,1H3.
What are the key properties of 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 360.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 53127128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).