N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C18H18N2O3S — CID 75369661

IUPACN-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)NCCSCc2ccccc2)N1
InChIInChI=1S/C18H18N2O3S/c21-16-11-23-17-14(7-4-8-15(17)20-16)18(22)19-9-10-24-12-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)(H,20,21)
InChIKeyQIJFTHDPBJHDOJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.68
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 75369661) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID75369661
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)NCCSCc2ccccc2)N1
InChIInChI=1S/C18H18N2O3S/c21-16-11-23-17-14(7-4-8-15(17)20-16)18(22)19-9-10-24-12-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)(H,20,21)
InChIKeyQIJFTHDPBJHDOJ-UHFFFAOYSA-N
XLogP2.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 75369661) is N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is O=C1COc2c(cccc2C(=O)NCCSCc2ccccc2)N1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is QIJFTHDPBJHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-16-11-23-17-14(7-4-8-15(17)20-16)18(22)19-9-10-24-12-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)(H,20,21).
What are the key properties of N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 75369661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).