2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C24H27N3O2S — CID 9135630

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S/c1-17(28)20(15-18-9-3-2-4-10-18)25-23(29)16-27-14-8-7-12-21(27)24-26-19-11-5-6-13-22(19)30-24/h2-6,9-11,13,20-21H,7-8,12,14-16H2,1H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyYNLSKNBJWYMATH-SFTDATJTSA-N
MW421.57 g/mol
LogP4.14
Rot. Bonds7

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 9135630) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID9135630
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S/c1-17(28)20(15-18-9-3-2-4-10-18)25-23(29)16-27-14-8-7-12-21(27)24-26-19-11-5-6-13-22(19)30-24/h2-6,9-11,13,20-21H,7-8,12,14-16H2,1H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyYNLSKNBJWYMATH-SFTDATJTSA-N
XLogP4.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 98430569
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 11936952
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11936958

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 9135630) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is YNLSKNBJWYMATH-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17(28)20(15-18-9-3-2-4-10-18)25-23(29)16-27-14-8-7-12-21(27)24-26-19-11-5-6-13-22(19)30-24/h2-6,9-11,13,20-21H,7-8,12,14-16H2,1H3,(H,25,29)/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 9135630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).