2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

C21H21N3O3S — CID 10178824

IUPAC2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-19(22-16-6-7-17-18(13-16)28-21(27)23-17)20(26)24-10-8-15(9-11-24)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,25)(H,23,27)
InChIKeyHBFDILCUSXICJX-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.01
Rot. Bonds3

About 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (PubChem CID 10178824) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
PubChem CID10178824
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-19(22-16-6-7-17-18(13-16)28-21(27)23-17)20(26)24-10-8-15(9-11-24)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,25)(H,23,27)
InChIKeyHBFDILCUSXICJX-UHFFFAOYSA-N
XLogP3.01
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589
2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-N-(2-oxo-2,3-dihydro-benzothiazol-6-yl)-acetamide
CID 10136455
6-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10759541
N-(2-methylphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 706207
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4562513
3-[4-(4-Benzylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 118713590
2-(2-methyl-2,3-dihydroindol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 4664138
2-(2-Oxo-benzothiazol-3-yl)-N-phenyl-acetamide
CID 705122
N-benzyl-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
CID 767741
4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one
CID 971706
2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 4654823

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (CID 10178824) is 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is O=C(Nc1ccc2[nH]c(=O)sc2c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is HBFDILCUSXICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-19(22-16-6-7-17-18(13-16)28-21(27)23-17)20(26)24-10-8-15(9-11-24)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,25)(H,23,27).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 10178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).