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

C20H19F3N3OS+ — CID 9135149

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3OS/c21-12-8-9-14(19(23)18(12)22)24-17(27)11-26-10-4-3-6-15(26)20-25-13-5-1-2-7-16(13)28-20/h1-2,5,7-9,15H,3-4,6,10-11H2,(H,24,27)/p+1/t15-/m1/s1
InChIKeyHSAOFIXURANZMX-OAHLLOKOSA-O
MW406.45 g/mol
LogP3.46
Rot. Bonds4

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9135149) has the molecular formula C20H19F3N3OS+ and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9135149
Molecular FormulaC20H19F3N3OS+
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3OS/c21-12-8-9-14(19(23)18(12)22)24-17(27)11-26-10-4-3-6-15(26)20-25-13-5-1-2-7-16(13)28-20/h1-2,5,7-9,15H,3-4,6,10-11H2,(H,24,27)/p+1/t15-/m1/s1
InChIKeyHSAOFIXURANZMX-OAHLLOKOSA-O
XLogP3.46
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
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-(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-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415
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-(2,3-dimethylphenyl)acetamide
CID 9032990
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-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 9135149) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is HSAOFIXURANZMX-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H18F3N3OS/c21-12-8-9-14(19(23)18(12)22)24-17(27)11-26-10-4-3-6-15(26)20-25-13-5-1-2-7-16(13)28-20/h1-2,5,7-9,15H,3-4,6,10-11H2,(H,24,27)/p+1/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.46, 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-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).