2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide

C20H21ClN3OS+ — CID 9135203

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-14-8-10-15(11-9-14)22-19(25)13-24-12-4-3-6-17(24)20-23-16-5-1-2-7-18(16)26-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/p+1/t17-/m1/s1
InChIKeyRBPQRUMIWVLEIB-QGZVFWFLSA-O
MW386.93 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 9135203) has the molecular formula C20H21ClN3OS+ and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
PubChem CID9135203
Molecular FormulaC20H21ClN3OS+
Molecular Weight386.93 g/mol
Exact Mass386.11
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-14-8-10-15(11-9-14)22-19(25)13-24-12-4-3-6-17(24)20-23-16-5-1-2-7-18(16)26-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/p+1/t17-/m1/s1
InChIKeyRBPQRUMIWVLEIB-QGZVFWFLSA-O
XLogP3.70
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9033739
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9033812
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9033159

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide (CID 9135203) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide is O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is RBPQRUMIWVLEIB-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H20ClN3OS/c21-14-8-10-15(11-9-14)22-19(25)13-24-12-4-3-6-17(24)20-23-16-5-1-2-7-18(16)26-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 386.93 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 9135203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).