2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide

C21H19ClN4OS — CID 9135046

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN4OS/c22-15-9-8-14(12-23)17(11-15)24-20(27)13-26-10-4-3-6-18(26)21-25-16-5-1-2-7-19(16)28-21/h1-2,5,7-9,11,18H,3-4,6,10,13H2,(H,24,27)/t18-/m0/s1
InChIKeyNCTMNNMWMDQOCQ-SFHVURJKSA-N
MW410.93 g/mol
LogP4.99
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide (PubChem CID 9135046) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
PubChem CID9135046
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN4OS/c22-15-9-8-14(12-23)17(11-15)24-20(27)13-26-10-4-3-6-18(26)21-25-16-5-1-2-7-19(16)28-21/h1-2,5,7-9,11,18H,3-4,6,10,13H2,(H,24,27)/t18-/m0/s1
InChIKeyNCTMNNMWMDQOCQ-SFHVURJKSA-N
XLogP4.99
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135150
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9033159
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 9033786
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2697936
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 9135297
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide (CID 9135046) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide is N#Cc1ccc(Cl)cc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
The InChIKey is NCTMNNMWMDQOCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c22-15-9-8-14(12-23)17(11-15)24-20(27)13-26-10-4-3-6-18(26)21-25-16-5-1-2-7-19(16)28-21/h1-2,5,7-9,11,18H,3-4,6,10,13H2,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide has a molecular weight of 410.93 g/mol, XLogP of 4.99, 4 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-(5-chloro-2-cyanophenyl)acetamide is sourced from PubChem (CID 9135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).