N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C17H24N2O3S — CID 136529229

IUPACN-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCCSCCC(C)N(C)C(=O)c1cccc2c1OC(C)C(=O)N2
InChIInChI=1S/C17H24N2O3S/c1-5-23-10-9-11(2)19(4)17(21)13-7-6-8-14-15(13)22-12(3)16(20)18-14/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20)
InChIKeyDKOFSWWKBATRJL-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.01
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 136529229) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID136529229
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCCSCCC(C)N(C)C(=O)c1cccc2c1OC(C)C(=O)N2
InChIInChI=1S/C17H24N2O3S/c1-5-23-10-9-11(2)19(4)17(21)13-7-6-8-14-15(13)22-12(3)16(20)18-14/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20)
InChIKeyDKOFSWWKBATRJL-UHFFFAOYSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]acetic acid
CID 119135794
N-(3-aminobutyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119499696
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
(2R)-N-[2-(tert-butylamino)-2-oxoethyl]-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 97022556
N,2-dimethyl-3-oxo-N-piperidin-4-yl-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119444581
2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
CID 125149154
N-(3-amino-2-methylpropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119997128
N-(4-ethylsulfanylbutan-2-yl)-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 71989380
2-methyl-5-[[methyl-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125132596
2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 126780878
2-methyl-N-[3-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119434263
(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 129470978

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 136529229) is N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is CCSCCC(C)N(C)C(=O)c1cccc2c1OC(C)C(=O)N2.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is DKOFSWWKBATRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-5-23-10-9-11(2)19(4)17(21)13-7-6-8-14-15(13)22-12(3)16(20)18-14/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,20).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 136529229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).