1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C16H22N2O3S2 — CID 22549945

IUPAC1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C16H22N2O3S2/c1-12-5-7-17(8-6-12)23(20,21)14-3-4-16-15(11-14)18(13(2)19)9-10-22-16/h3-4,11-12H,5-10H2,1-2H3
InChIKeyCRQZEZVQZJKQQN-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.57
Rot. Bonds2

About 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 22549945) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID22549945
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C16H22N2O3S2/c1-12-5-7-17(8-6-12)23(20,21)14-3-4-16-15(11-14)18(13(2)19)9-10-22-16/h3-4,11-12H,5-10H2,1-2H3
InChIKeyCRQZEZVQZJKQQN-UHFFFAOYSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Metopimazine
CID 26388
6-(4-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 3374515
N-[3-(3,5-Dimethylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 3491528
N-[3-(2-Methylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4101214
N-[2-(2,6-Dimethylpiperidin-1-YL)ethyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4151783
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 4161892
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4455218
N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 5052954
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[6-(morpholine-4-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 5188229
N-[3-(diethylamino)-2-methylpropyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004468
Ethyl 1-[2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxylate
CID 16001582
N-{2-[Butyl(methyl)amino]ethyl}-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034234

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 22549945) is 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC(=O)N1CCSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21.
What is the InChIKey of 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is CRQZEZVQZJKQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-12-5-7-17(8-6-12)23(20,21)14-3-4-16-15(11-14)18(13(2)19)9-10-22-16/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 354.50 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 22549945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).