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

C21H22N3O2S+ — CID 9033739

IUPACN-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(25)15-8-10-16(11-9-15)22-20(26)13-24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)27-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H,22,26)/p+1/t18-/m1/s1
InChIKeyYOTZNWWIEPXAEI-GOSISDBHSA-O
MW380.49 g/mol
LogP2.86
Rot. Bonds5

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

N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9033739) has the molecular formula C21H22N3O2S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID9033739
Molecular FormulaC21H22N3O2S+
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC NameN-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(25)15-8-10-16(11-9-15)22-20(26)13-24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)27-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H,22,26)/p+1/t18-/m1/s1
InChIKeyYOTZNWWIEPXAEI-GOSISDBHSA-O
XLogP2.86
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenylacetamide
CID 9134917
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-(4-chlorophenyl)acetamide
CID 9135203
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)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
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-(2,3-dimethylphenyl)acetamide
CID 9032990
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)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
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033747

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 9033739) is N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is CC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is YOTZNWWIEPXAEI-GOSISDBHSA-O. The full InChI is InChI=1S/C21H21N3O2S/c1-14(25)15-8-10-16(11-9-15)22-20(26)13-24-12-4-6-18(24)21-23-17-5-2-3-7-19(17)27-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H,22,26)/p+1/t18-/m1/s1.
What are the key properties of N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 380.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9033739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).