4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile

C20H22N4O3 — CID 166103202

IUPAC4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile
SMILESCCCCCN1CCN(Cc2cc(-c3ccc(C#N)cc3)on2)C(=O)C1=O
InChIInChI=1S/C20H22N4O3/c1-2-3-4-9-23-10-11-24(20(26)19(23)25)14-17-12-18(27-22-17)16-7-5-15(13-21)6-8-16/h5-8,12H,2-4,9-11,14H2,1H3
InChIKeyPJTJMVREKFMFLV-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.57
Rot. Bonds7

About 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile

4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile (PubChem CID 166103202) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile
PubChem CID166103202
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile
SMILESCCCCCN1CCN(Cc2cc(-c3ccc(C#N)cc3)on2)C(=O)C1=O
InChIInChI=1S/C20H22N4O3/c1-2-3-4-9-23-10-11-24(20(26)19(23)25)14-17-12-18(27-22-17)16-7-5-15(13-21)6-8-16/h5-8,12H,2-4,9-11,14H2,1H3
InChIKeyPJTJMVREKFMFLV-UHFFFAOYSA-N
XLogP2.57
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742
N-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
Azepan-1-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093787
8-{[5-(4-Methylphenyl)-3-isoxazolyl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 1249903
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
N-cyclohexyl-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 3158158
4-[5-(4-Fluorophenyl)-1,2-oxazole-3-carbonyl]morpholine
CID 22427390
(5-Phenyl-3-isoxazolyl)-(1-pyrrolidinyl)methanone
CID 973874

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile (CID 166103202) is 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile is CCCCCN1CCN(Cc2cc(-c3ccc(C#N)cc3)on2)C(=O)C1=O.
What is the InChIKey of 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is PJTJMVREKFMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-3-4-9-23-10-11-24(20(26)19(23)25)14-17-12-18(27-22-17)16-7-5-15(13-21)6-8-16/h5-8,12H,2-4,9-11,14H2,1H3.
What are the key properties of 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile?
4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 166103202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).