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

C21H22ClN3OS — CID 9135061

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClN3OS/c22-16-8-2-1-7-15(16)13-23-20(26)14-25-12-6-5-10-18(25)21-24-17-9-3-4-11-19(17)27-21/h1-4,7-9,11,18H,5-6,10,12-14H2,(H,23,26)/t18-/m0/s1
InChIKeyVISZFKBOHKVJDM-SFHVURJKSA-N
MW399.95 g/mol
LogP4.79
Rot. Bonds5

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 9135061) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID9135061
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClN3OS/c22-16-8-2-1-7-15(16)13-23-20(26)14-25-12-6-5-10-18(25)21-24-17-9-3-4-11-19(17)27-21/h1-4,7-9,11,18H,5-6,10,12-14H2,(H,23,26)/t18-/m0/s1
InChIKeyVISZFKBOHKVJDM-SFHVURJKSA-N
XLogP4.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 40753101
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9033045
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 9135061) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)NCc1ccccc1Cl.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is VISZFKBOHKVJDM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-16-8-2-1-7-15(16)13-23-20(26)14-25-12-6-5-10-18(25)21-24-17-9-3-4-11-19(17)27-21/h1-4,7-9,11,18H,5-6,10,12-14H2,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 399.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 9135061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).