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

C19H20ClN4OS+ — CID 9135415

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)Nc1cccnc1Cl
InChIInChI=1S/C19H19ClN4OS/c20-18-14(7-5-10-21-18)22-17(25)12-24-11-4-3-8-15(24)19-23-13-6-1-2-9-16(13)26-19/h1-2,5-7,9-10,15H,3-4,8,11-12H2,(H,22,25)/p+1/t15-/m0/s1
InChIKeyQIUDVKUDADKWFR-HNNXBMFYSA-O
MW387.92 g/mol
LogP3.09
Rot. Bonds4

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 9135415) has the molecular formula C19H20ClN4OS+ and a molecular weight of 387.92 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID9135415
Molecular FormulaC19H20ClN4OS+
Molecular Weight387.92 g/mol
Exact Mass387.10
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)Nc1cccnc1Cl
InChIInChI=1S/C19H19ClN4OS/c20-18-14(7-5-10-21-18)22-17(25)12-24-11-4-3-8-15(24)19-23-13-6-1-2-9-16(13)26-19/h1-2,5-7,9-10,15H,3-4,8,11-12H2,(H,22,25)/p+1/t15-/m0/s1
InChIKeyQIUDVKUDADKWFR-HNNXBMFYSA-O
XLogP3.09
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9032990
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
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
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)pyrrolidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9033203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide (CID 9135415) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide is O=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)Nc1cccnc1Cl.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is QIUDVKUDADKWFR-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H19ClN4OS/c20-18-14(7-5-10-21-18)22-17(25)12-24-11-4-3-8-15(24)19-23-13-6-1-2-9-16(13)26-19/h1-2,5-7,9-10,15H,3-4,8,11-12H2,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 387.92 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 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-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 9135415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).