N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

C17H16ClN3OS — CID 9445827

IUPACN-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c18-14-9-13(6-5-12(14)10-19)20-17(22)11-21-7-1-3-15(21)16-4-2-8-23-16/h2,4-6,8-9,15H,1,3,7,11H2,(H,20,22)/t15-/m0/s1
InChIKeyQRCONFGWIYKXIM-HNNXBMFYSA-N
MW345.86 g/mol
LogP4.05
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (PubChem CID 9445827) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
PubChem CID9445827
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c18-14-9-13(6-5-12(14)10-19)20-17(22)11-21-7-1-3-15(21)16-4-2-8-23-16/h2,4-6,8-9,15H,1,3,7,11H2,(H,20,22)/t15-/m0/s1
InChIKeyQRCONFGWIYKXIM-HNNXBMFYSA-N
XLogP4.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(3-chloro-4-cyanophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 115316750
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8539041
N-(3-chloro-4-cyanophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 110881591
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9166137
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 47811260
N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9171301
N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
CID 52908815
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446245
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446247

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (CID 9445827) is N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is N#Cc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The InChIKey is QRCONFGWIYKXIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-14-9-13(6-5-12(14)10-19)20-17(22)11-21-7-1-3-15(21)16-4-2-8-23-16/h2,4-6,8-9,15H,1,3,7,11H2,(H,20,22)/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide has a molecular weight of 345.86 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9445827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).