N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C13H16N2O3S — CID 138742180

IUPACN-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCSCCNC(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H16N2O3S/c1-19-7-5-14-13(17)9-2-3-11-10(8-9)15-12(16)4-6-18-11/h2-3,8H,4-7H2,1H3,(H,14,17)(H,15,16)
InChIKeySHPIQJRGLFONEU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.50
Rot. Bonds4

About N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 138742180) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
PubChem CID138742180
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCSCCNC(=O)c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H16N2O3S/c1-19-7-5-14-13(17)9-2-3-11-10(8-9)15-12(16)4-6-18-11/h2-3,8H,4-7H2,1H3,(H,14,17)(H,15,16)
InChIKeySHPIQJRGLFONEU-UHFFFAOYSA-N
XLogP1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764009
N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763952
N-(furan-2-ylmethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763960
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
N-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764030
3-fluoro-N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]benzamide
CID 110790137
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 138742180) is N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CSCCNC(=O)c1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is SHPIQJRGLFONEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-7-5-14-13(17)9-2-3-11-10(8-9)15-12(16)4-6-18-11/h2-3,8H,4-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 138742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).