N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide

C17H20N2O2S — CID 71682323

IUPACN-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2
InChIInChI=1S/C17H20N2O2S/c1-11(20)18-12-7-8-16-14(9-12)19(10-17(2,3)22-16)13-5-4-6-15(13)21/h5,7-9H,4,6,10H2,1-3H3,(H,18,20)
InChIKeyZEMABUVITVCSDN-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.58
Rot. Bonds2

About N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide

N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide (PubChem CID 71682323) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide
PubChem CID71682323
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2
InChIInChI=1S/C17H20N2O2S/c1-11(20)18-12-7-8-16-14(9-12)19(10-17(2,3)22-16)13-5-4-6-15(13)21/h5,7-9H,4,6,10H2,1-3H3,(H,18,20)
InChIKeyZEMABUVITVCSDN-UHFFFAOYSA-N
XLogP3.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
2-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 71682176
2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 10470304
2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(3-methylbutyl)acetamide
CID 3237413
N-[3-(diethylamino)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3244815
(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-2H-1,4-benzothiazin-3(4H)-one
CID 6110404
(2Z)-N-{3-[butyl(methyl)amino]propyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 16195324
2-(6-amino-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 73353402
N-cyclopentyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3240689
[10-(3-Diethylamino-propionyl)-10H-phenothiazin-2-yl]-carbamic acid methyl ester
CID 1131980
(2Z)-N-butyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 5845692
(2Z)-N-(sec-butyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 15944841

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide?
The IUPAC name of N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide (CID 71682323) is N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide.
What is the SMILES notation for N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide?
The canonical SMILES for N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2.
What is the InChIKey of N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide?
The InChIKey is ZEMABUVITVCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11(20)18-12-7-8-16-14(9-12)19(10-17(2,3)22-16)13-5-4-6-15(13)21/h5,7-9H,4,6,10H2,1-3H3,(H,18,20).
What are the key properties of N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide?
N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide has a molecular weight of 316.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide is sourced from PubChem (CID 71682323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).