5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide

C13H18N4O3 — CID 106234227

IUPAC5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N4O3/c14-8-5-11-10(17-13(19)7-20-11)6-9(8)16-4-2-1-3-12(15)18/h5-6,16H,1-4,7,14H2,(H2,15,18)(H,17,19)
InChIKeyHFPYKLUGDOZHHJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.67
Rot. Bonds6

About 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide

5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide (PubChem CID 106234227) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide.

Molecular Properties

Compound Name5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
PubChem CID106234227
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H18N4O3/c14-8-5-11-10(17-13(19)7-20-11)6-9(8)16-4-2-1-3-12(15)18/h5-6,16H,1-4,7,14H2,(H2,15,18)(H,17,19)
InChIKeyHFPYKLUGDOZHHJ-UHFFFAOYSA-N
XLogP0.67
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide 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

7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041

Frequently Asked Questions

What is the IUPAC name of 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide?
The IUPAC name of 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide (CID 106234227) is 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide.
What is the SMILES notation for 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide?
The canonical SMILES for 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide is NC(=O)CCCCNc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide?
The InChIKey is HFPYKLUGDOZHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-8-5-11-10(17-13(19)7-20-11)6-9(8)16-4-2-1-3-12(15)18/h5-6,16H,1-4,7,14H2,(H2,15,18)(H,17,19).
What are the key properties of 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide?
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide has a molecular weight of 278.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide is sourced from PubChem (CID 106234227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).