2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide

C16H17N5O3 — CID 60501411

IUPAC2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide
SMILESCCCNC(=O)C(C#N)C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H17N5O3/c1-2-8-18-15(23)12(10-17)14(22)7-9-21-16(24)11-5-3-4-6-13(11)19-20-21/h3-6,12H,2,7-9H2,1H3,(H,18,23)
InChIKeySQVPSDOORAAESV-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.42
Rot. Bonds7

About 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide

2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide (PubChem CID 60501411) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide.

Molecular Properties

Compound Name2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide
PubChem CID60501411
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide
SMILESCCCNC(=O)C(C#N)C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H17N5O3/c1-2-8-18-15(23)12(10-17)14(22)7-9-21-16(24)11-5-3-4-6-13(11)19-20-21/h3-6,12H,2,7-9H2,1H3,(H,18,23)
InChIKeySQVPSDOORAAESV-UHFFFAOYSA-N
XLogP0.42
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
3-[2-(pentan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 62566912
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 62566724
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437289
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide?
The IUPAC name of 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide (CID 60501411) is 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide.
What is the SMILES notation for 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide?
The canonical SMILES for 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide is CCCNC(=O)C(C#N)C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide?
The InChIKey is SQVPSDOORAAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-2-8-18-15(23)12(10-17)14(22)7-9-21-16(24)11-5-3-4-6-13(11)19-20-21/h3-6,12H,2,7-9H2,1H3,(H,18,23).
What are the key properties of 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide?
2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide has a molecular weight of 327.34 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide is sourced from PubChem (CID 60501411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).