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

C21H24N3OS+ — CID 9033642

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)NCCc1ccccc1
InChIInChI=1S/C21H23N3OS/c25-20(22-13-12-16-7-2-1-3-8-16)15-24-14-6-10-18(24)21-23-17-9-4-5-11-19(17)26-21/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)/p+1/t18-/m1/s1
InChIKeyFBYFTKWEQGRMFV-GOSISDBHSA-O
MW366.51 g/mol
LogP2.38
Rot. Bonds6

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 9033642) has the molecular formula C21H24N3OS+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID9033642
Molecular FormulaC21H24N3OS+
Molecular Weight366.51 g/mol
Exact Mass366.16
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)NCCc1ccccc1
InChIInChI=1S/C21H23N3OS/c25-20(22-13-12-16-7-2-1-3-8-16)15-24-14-6-10-18(24)21-23-17-9-4-5-11-19(17)26-21/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)/p+1/t18-/m1/s1
InChIKeyFBYFTKWEQGRMFV-GOSISDBHSA-O
XLogP2.38
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
CID 9135960
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
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-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000
N-(4-acetylphenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9033739
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
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-(4-chlorophenyl)acetamide
CID 9135203

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide (CID 9033642) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide is O=C(C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)NCCc1ccccc1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is FBYFTKWEQGRMFV-GOSISDBHSA-O. The full InChI is InChI=1S/C21H23N3OS/c25-20(22-13-12-16-7-2-1-3-8-16)15-24-14-6-10-18(24)21-23-17-9-4-5-11-19(17)26-21/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)/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-phenylethyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 366.51 g/mol, XLogP of 2.38, 6 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-phenylethyl)acetamide is sourced from PubChem (CID 9033642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).