2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one

C17H22N2O2S — CID 56686351

IUPAC2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(C)(C(=O)N2CCCCCC2)Sc2ccccc21
InChIInChI=1S/C17H22N2O2S/c1-17(16(21)19-11-7-3-4-8-12-19)15(20)18(2)13-9-5-6-10-14(13)22-17/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyJWLZXFATKVMKHT-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.92
Rot. Bonds1

About 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one

2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one (PubChem CID 56686351) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
PubChem CID56686351
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(C)(C(=O)N2CCCCCC2)Sc2ccccc21
InChIInChI=1S/C17H22N2O2S/c1-17(16(21)19-11-7-3-4-8-12-19)15(20)18(2)13-9-5-6-10-14(13)22-17/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyJWLZXFATKVMKHT-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxylate
CID 75767836
4-ethyl-2-(4-ethylpiperazine-1-carbonyl)-2-methyl-1,4-benzothiazin-3-one
CID 75768019
N-cyclopropyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56686333
N-ethyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56686331
N,2,4-trimethyl-3-oxo-N-phenyl-1,4-benzothiazine-2-carboxamide
CID 75769260
N-benzyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767813
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 75768089
2,4-dimethyl-3-oxo-N-pyridin-4-yl-1,4-benzothiazine-2-carboxamide
CID 75769735
N-(1,1-dioxothiolan-3-yl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767846
2,4-dimethyl-3-oxo-N-pyridin-3-yl-1,4-benzothiazine-2-carboxamide
CID 75767849
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
N-(3,4-dimethoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767802

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one (CID 56686351) is 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one is CN1C(=O)C(C)(C(=O)N2CCCCCC2)Sc2ccccc21.
What is the InChIKey of 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is JWLZXFATKVMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(16(21)19-11-7-3-4-8-12-19)15(20)18(2)13-9-5-6-10-14(13)22-17/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one?
2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 318.44 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 56686351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).