2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide

C13H17N3O3S — CID 84553125

IUPAC2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
SMILESCN1C(=O)COc2ccc(NC(=O)CSCCN)cc21
InChIInChI=1S/C13H17N3O3S/c1-16-10-6-9(15-12(17)8-20-5-4-14)2-3-11(10)19-7-13(16)18/h2-3,6H,4-5,7-8,14H2,1H3,(H,15,17)
InChIKeyRBDYALIHUCWRCF-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.67
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide

2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide (PubChem CID 84553125) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
PubChem CID84553125
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
SMILESCN1C(=O)COc2ccc(NC(=O)CSCCN)cc21
InChIInChI=1S/C13H17N3O3S/c1-16-10-6-9(15-12(17)8-20-5-4-14)2-3-11(10)19-7-13(16)18/h2-3,6H,4-5,7-8,14H2,1H3,(H,15,17)
InChIKeyRBDYALIHUCWRCF-UHFFFAOYSA-N
XLogP0.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
CID 7747573
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138
N-(3,4-dimethylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770445
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84551855
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide (CID 84553125) is 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide is CN1C(=O)COc2ccc(NC(=O)CSCCN)cc21.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide?
The InChIKey is RBDYALIHUCWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-10-6-9(15-12(17)8-20-5-4-14)2-3-11(10)19-7-13(16)18/h2-3,6H,4-5,7-8,14H2,1H3,(H,15,17).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide?
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 295.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 84553125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).