2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide

C25H28N4O2S — CID 41228935

IUPAC2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C25H28N4O2S/c30-23(27-19-11-4-3-10-18(19)24(31)26-17-8-1-2-9-17)16-29-15-7-13-21(29)25-28-20-12-5-6-14-22(20)32-25/h3-6,10-12,14,17,21H,1-2,7-9,13,15-16H2,(H,26,31)(H,27,30)/t21-/m1/s1
InChIKeyGODWHZPTRIOENG-OAQYLSRUSA-N
MW448.59 g/mol
LogP4.74
Rot. Bonds6

About 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide

2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide (PubChem CID 41228935) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
PubChem CID41228935
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C25H28N4O2S/c30-23(27-19-11-4-3-10-18(19)24(31)26-17-8-1-2-9-17)16-29-15-7-13-21(29)25-28-20-12-5-6-14-22(20)32-25/h3-6,10-12,14,17,21H,1-2,7-9,13,15-16H2,(H,26,31)(H,27,30)/t21-/m1/s1
InChIKeyGODWHZPTRIOENG-OAQYLSRUSA-N
XLogP4.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-benzoylphenyl)acetamide
CID 2537370
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55381600
N-cyclopentyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 9166376
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135150
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
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)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide?
The IUPAC name of 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide (CID 41228935) is 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide.
What is the SMILES notation for 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide?
The canonical SMILES for 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide is O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide?
The InChIKey is GODWHZPTRIOENG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O2S/c30-23(27-19-11-4-3-10-18(19)24(31)26-17-8-1-2-9-17)16-29-15-7-13-21(29)25-28-20-12-5-6-14-22(20)32-25/h3-6,10-12,14,17,21H,1-2,7-9,13,15-16H2,(H,26,31)(H,27,30)/t21-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide?
2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide has a molecular weight of 448.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide is sourced from PubChem (CID 41228935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).