7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one

C13H19N3O3S — CID 106155204

IUPAC7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCSC(CO)C(C)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H19N3O3S/c1-7(12(5-17)20-2)15-9-4-10-11(3-8(9)14)19-6-13(18)16-10/h3-4,7,12,15,17H,5-6,14H2,1-2H3,(H,16,18)
InChIKeyJLJGIDUZFGMAGY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.12
Rot. Bonds5

About 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 106155204) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID106155204
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESCSC(CO)C(C)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C13H19N3O3S/c1-7(12(5-17)20-2)15-9-4-10-11(3-8(9)14)19-6-13(18)16-10/h3-4,7,12,15,17H,5-6,14H2,1-2H3,(H,16,18)
InChIKeyJLJGIDUZFGMAGY-UHFFFAOYSA-N
XLogP1.12
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one (CID 106155204) is 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one is CSC(CO)C(C)Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is JLJGIDUZFGMAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-7(12(5-17)20-2)15-9-4-10-11(3-8(9)14)19-6-13(18)16-10/h3-4,7,12,15,17H,5-6,14H2,1-2H3,(H,16,18).
What are the key properties of 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 297.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 106155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).