2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

C20H22N3OS+ — CID 9033137

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H21N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyZFKRWLXMCIHWNU-QGZVFWFLSA-O
MW352.48 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 9033137) has the molecular formula C20H22N3OS+ and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID9033137
Molecular FormulaC20H22N3OS+
Molecular Weight352.48 g/mol
Exact Mass352.15
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H21N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyZFKRWLXMCIHWNU-QGZVFWFLSA-O
XLogP2.96
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 9438857
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033747
ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033755
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-(2-chlorophenyl)acetamide
CID 9135029
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-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
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)pyrrolidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (CID 9033137) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is ZFKRWLXMCIHWNU-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H21N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H,21,24)/p+1/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 352.48 g/mol, XLogP of 2.96, 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)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 9033137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).