(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one

C16H20N2O2S — CID 7779318

IUPAC(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(C(=O)N3CCCCCC3)cc2NC1=O
InChIInChI=1S/C16H20N2O2S/c1-11-15(19)17-13-10-12(6-7-14(13)21-11)16(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyOHMCVZWVEFAQSS-LLVKDONJSA-N
MW304.42 g/mol
LogP3.14
Rot. Bonds1

About (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one

(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 7779318) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID7779318
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(C(=O)N3CCCCCC3)cc2NC1=O
InChIInChI=1S/C16H20N2O2S/c1-11-15(19)17-13-10-12(6-7-14(13)21-11)16(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyOHMCVZWVEFAQSS-LLVKDONJSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
CID 120997087
(2S)-6-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 124690618
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911
6-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 51338958

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 7779318) is (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one is C[C@H]1Sc2ccc(C(=O)N3CCCCCC3)cc2NC1=O.
What is the InChIKey of (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is OHMCVZWVEFAQSS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-15(19)17-13-10-12(6-7-14(13)21-11)16(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3,(H,17,19)/t11-/m1/s1.
What are the key properties of (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one?
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 304.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 7779318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).