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

C21H23N3OS — CID 9033490

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-15(16-8-3-2-4-9-16)22-20(25)14-24-13-7-11-18(24)21-23-17-10-5-6-12-19(17)26-21/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H,22,25)/t15-,18+/m1/s1
InChIKeyPSVZWKGHQPUOLI-QAPCUYQASA-N
MW365.50 g/mol
LogP4.31
Rot. Bonds5

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 9033490) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID9033490
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-15(16-8-3-2-4-9-16)22-20(25)14-24-13-7-11-18(24)21-23-17-10-5-6-12-19(17)26-21/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H,22,25)/t15-,18+/m1/s1
InChIKeyPSVZWKGHQPUOLI-QAPCUYQASA-N
XLogP4.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 11936986
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9135630
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9032769
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11932295
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 9033490) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is PSVZWKGHQPUOLI-QAPCUYQASA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15(16-8-3-2-4-9-16)22-20(25)14-24-13-7-11-18(24)21-23-17-10-5-6-12-19(17)26-21/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H,22,25)/t15-,18+/m1/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 365.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 9033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).