N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide

C17H24N2O3S — CID 96519987

IUPACN-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)N[C@H](C)c1ccc2c(c1)O[C@H](CC)C(=O)N2
InChIInChI=1S/C17H24N2O3S/c1-4-8-23-10-16(20)18-11(3)12-6-7-13-15(9-12)22-14(5-2)17(21)19-13/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,20)(H,19,21)/t11-,14-/m1/s1
InChIKeyLGVJSMLBYZAOOU-BXUZGUMPSA-N
MW336.46 g/mol
LogP3.12
Rot. Bonds7

About N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide

N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide (PubChem CID 96519987) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
PubChem CID96519987
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
SMILESCCCSCC(=O)N[C@H](C)c1ccc2c(c1)O[C@H](CC)C(=O)N2
InChIInChI=1S/C17H24N2O3S/c1-4-8-23-10-16(20)18-11(3)12-6-7-13-15(9-12)22-14(5-2)17(21)19-13/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,20)(H,19,21)/t11-,14-/m1/s1
InChIKeyLGVJSMLBYZAOOU-BXUZGUMPSA-N
XLogP3.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
(1R,2R,4S)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129397209
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991486
N'-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-N-quinolin-8-yloxamide
CID 167767848
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]urea
CID 127386032

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide?
The IUPAC name of N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide (CID 96519987) is N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide?
The canonical SMILES for N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide is CCCSCC(=O)N[C@H](C)c1ccc2c(c1)O[C@H](CC)C(=O)N2.
What is the InChIKey of N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide?
The InChIKey is LGVJSMLBYZAOOU-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-4-8-23-10-16(20)18-11(3)12-6-7-13-15(9-12)22-14(5-2)17(21)19-13/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,20)(H,19,21)/t11-,14-/m1/s1.
What are the key properties of N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide?
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide has a molecular weight of 336.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide is sourced from PubChem (CID 96519987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).