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

C22H25N4O2S+ — CID 9438857

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H24N4O2S/c1-14-7-5-9-16(15(14)2)24-22(28)25-20(27)13-26-12-6-10-18(26)21-23-17-8-3-4-11-19(17)29-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H2,24,25,27,28)/p+1/t18-/m1/s1
InChIKeyTXFJASFYMVXACS-GOSISDBHSA-O
MW409.54 g/mol
LogP2.98
Rot. Bonds4

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (PubChem CID 9438857) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
PubChem CID9438857
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C
InChIInChI=1S/C22H24N4O2S/c1-14-7-5-9-16(15(14)2)24-22(28)25-20(27)13-26-12-6-10-18(26)21-23-17-8-3-4-11-19(17)29-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H2,24,25,27,28)/p+1/t18-/m1/s1
InChIKeyTXFJASFYMVXACS-GOSISDBHSA-O
XLogP2.98
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methylphenyl)acetamide
CID 9033137
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000
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-[(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)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-phenylacetamide
CID 9134917
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-(2,4-difluorophenyl)acetamide
CID 9033203
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)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-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide (CID 9438857) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide is Cc1cccc(NC(=O)NC(=O)C[NH+]2CCC[C@@H]2c2nc3ccccc3s2)c1C.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is TXFJASFYMVXACS-GOSISDBHSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-14-7-5-9-16(15(14)2)24-22(28)25-20(27)13-26-12-6-10-18(26)21-23-17-8-3-4-11-19(17)29-21/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H2,24,25,27,28)/p+1/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 409.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-[(2,3-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 9438857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).