N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C17H20N2O2S — CID 18165819

IUPACN-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C17H20N2O2S/c1-5-17(6-2,7-3)19-16(21)12-8-9-14-13(10-12)18-15(20)11(4)22-14/h1,8-11H,6-7H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyZWCGLOTVRWWHFO-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.04
Rot. Bonds4

About N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 18165819) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID18165819
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C17H20N2O2S/c1-5-17(6-2,7-3)19-16(21)12-8-9-14-13(10-12)18-15(20)11(4)22-14/h1,8-11H,6-7H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyZWCGLOTVRWWHFO-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 119573240
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
N-(1-adamantyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147333
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(2S,3S)-3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pentanoic acid
CID 119194206
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 18165819) is N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C#CC(CC)(CC)NC(=O)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZWCGLOTVRWWHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-5-17(6-2,7-3)19-16(21)12-8-9-14-13(10-12)18-15(20)11(4)22-14/h1,8-11H,6-7H2,2-4H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 18165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).