N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C20H27N5O2S — CID 29157908

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27N5O2S/c21-7-14-28-18-6-2-1-5-17(18)22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-3-4-9-25/h1-2,5-6H,3-4,8-16H2,(H,22,26)
InChIKeyMOACJSBRMSNDIN-UHFFFAOYSA-N
MW401.54 g/mol
LogP1.48
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 29157908) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID29157908
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27N5O2S/c21-7-14-28-18-6-2-1-5-17(18)22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-3-4-9-25/h1-2,5-6H,3-4,8-16H2,(H,22,26)
InChIKeyMOACJSBRMSNDIN-UHFFFAOYSA-N
XLogP1.48
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide with MolForge

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Related Compounds

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N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
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2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 37407294
2-[[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetyl]amino]benzamide
CID 18277431
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 29157908) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is MOACJSBRMSNDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c21-7-14-28-18-6-2-1-5-17(18)22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-3-4-9-25/h1-2,5-6H,3-4,8-16H2,(H,22,26).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 29157908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).