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

C21H23N3OS2 — CID 9135223

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3OS2/c1-26-18-11-4-2-8-15(18)22-20(25)14-24-13-7-6-10-17(24)21-23-16-9-3-5-12-19(16)27-21/h2-5,8-9,11-12,17H,6-7,10,13-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyAGHHSJVEUACDRM-KRWDZBQOSA-N
MW397.57 g/mol
LogP5.18
Rot. Bonds5

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 9135223) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID9135223
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3OS2/c1-26-18-11-4-2-8-15(18)22-20(25)14-24-13-7-6-10-17(24)21-23-16-9-3-5-12-19(16)27-21/h2-5,8-9,11-12,17H,6-7,10,13-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyAGHHSJVEUACDRM-KRWDZBQOSA-N
XLogP5.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55381600
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135150
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)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
CID 41228935
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9135005
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-benzoylphenyl)acetamide
CID 2537370

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 9135223) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is AGHHSJVEUACDRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-26-18-11-4-2-8-15(18)22-20(25)14-24-13-7-6-10-17(24)21-23-16-9-3-5-12-19(16)27-21/h2-5,8-9,11-12,17H,6-7,10,13-14H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 397.57 g/mol, XLogP of 5.18, 5 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-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 9135223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).