N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C22H25N3O4S2 — CID 20903142

IUPACN-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1
InChIInChI=1S/C22H25N3O4S2/c26-21(23-14-17-7-3-1-4-8-17)15-25-19-13-18(9-10-20(19)30-16-22(25)27)31(28,29)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,23,26)
InChIKeyWZRPWFLJHQAPRK-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.62
Rot. Bonds6

About N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903142) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903142
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1
InChIInChI=1S/C22H25N3O4S2/c26-21(23-14-17-7-3-1-4-8-17)15-25-19-13-18(9-10-20(19)30-16-22(25)27)31(28,29)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,23,26)
InChIKeyWZRPWFLJHQAPRK-UHFFFAOYSA-N
XLogP2.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
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-[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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20903142) is N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is WZRPWFLJHQAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-21(23-14-17-7-3-1-4-8-17)15-25-19-13-18(9-10-20(19)30-16-22(25)27)31(28,29)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,23,26).
What are the key properties of N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).