N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

C25H38N4O4S2 — CID 4151783

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1
InChIInChI=1S/C25H38N4O4S2/c1-18-9-12-27(13-10-18)35(32,33)21-7-8-23-22(15-21)29(25(31)17-34-23)16-24(30)26-11-14-28-19(2)5-4-6-20(28)3/h7-8,15,18-20H,4-6,9-14,16-17H2,1-3H3,(H,26,30)
InChIKeyODPKPXADMKKELP-UHFFFAOYSA-N
MW522.74 g/mol
LogP2.92
Rot. Bonds7

About N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 4151783) has the molecular formula C25H38N4O4S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID4151783
Molecular FormulaC25H38N4O4S2
Molecular Weight522.74 g/mol
Exact Mass522.23
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1
InChIInChI=1S/C25H38N4O4S2/c1-18-9-12-27(13-10-18)35(32,33)21-7-8-23-22(15-21)29(25(31)17-34-23)16-24(30)26-11-14-28-19(2)5-4-6-20(28)3/h7-8,15,18-20H,4-6,9-14,16-17H2,1-3H3,(H,26,30)
InChIKeyODPKPXADMKKELP-UHFFFAOYSA-N
XLogP2.92
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 3647806
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-[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-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 5160901
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
N-[3-(diethylamino)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004573
N-{3-[butyl(methyl)amino]propyl}-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12005638

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 4151783) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is ODPKPXADMKKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S2/c1-18-9-12-27(13-10-18)35(32,33)21-7-8-23-22(15-21)29(25(31)17-34-23)16-24(30)26-11-14-28-19(2)5-4-6-20(28)3/h7-8,15,18-20H,4-6,9-14,16-17H2,1-3H3,(H,26,30).
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 522.74 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 4151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).