N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C17H20N2O2S — CID 18165935

IUPACN-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H20N2O2S/c1-4-17(5-2,6-3)18-15(20)11-19-13-9-7-8-10-14(13)22-12-16(19)21/h1,7-10H,5-6,11-12H2,2-3H3,(H,18,20)
InChIKeyVKNWCDVNARUZDY-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.43
Rot. Bonds5

About N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 18165935) 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-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID18165935
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H20N2O2S/c1-4-17(5-2,6-3)18-15(20)11-19-13-9-7-8-10-14(13)22-12-16(19)21/h1,7-10H,5-6,11-12H2,2-3H3,(H,18,20)
InChIKeyVKNWCDVNARUZDY-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 51195953
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18196164
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370
N-(4-hydroxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51073879
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55480535
N-(2-bromophenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195793
N-(5-methyl-2-pyridinyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18106820

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 18165935) is N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is C#CC(CC)(CC)NC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is VKNWCDVNARUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-4-17(5-2,6-3)18-15(20)11-19-13-9-7-8-10-14(13)22-12-16(19)21/h1,7-10H,5-6,11-12H2,2-3H3,(H,18,20).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 316.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 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-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 18165935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).