N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide

C23H26N4O2S — CID 26666155

IUPACN-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H26N4O2S/c24-12-15-30-21-9-5-4-8-20(21)26-22(28)17-27-13-10-19(11-14-27)23(29)25-16-18-6-2-1-3-7-18/h1-9,19H,10-11,13-17H2,(H,25,29)(H,26,28)
InChIKeyYDGCIENXLDLPSS-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.27
Rot. Bonds8

About N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide

N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 26666155) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID26666155
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H26N4O2S/c24-12-15-30-21-9-5-4-8-20(21)26-22(28)17-27-13-10-19(11-14-27)23(29)25-16-18-6-2-1-3-7-18/h1-9,19H,10-11,13-17H2,(H,25,29)(H,26,28)
InChIKeyYDGCIENXLDLPSS-UHFFFAOYSA-N
XLogP3.27
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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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ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
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N-benzyl-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide (CID 26666155) is N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide is N#CCSc1ccccc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is YDGCIENXLDLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-12-15-30-21-9-5-4-8-20(21)26-22(28)17-27-13-10-19(11-14-27)23(29)25-16-18-6-2-1-3-7-18/h1-9,19H,10-11,13-17H2,(H,25,29)(H,26,28).
What are the key properties of N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide?
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 26666155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).