(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide

C16H21N3O3S — CID 172908620

IUPAC(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H](C(N)=O)C1
InChIInChI=1S/C16H21N3O3S/c1-23-13-5-3-2-4-10(13)7-14(20)19-8-11(15(17)21)6-12(9-19)16(18)22/h2-5,11-12H,6-9H2,1H3,(H2,17,21)(H2,18,22)/t11-,12+
InChIKeyQGOOPSUEGGPXHT-TXEJJXNPSA-N
MW335.43 g/mol
LogP0.39
Rot. Bonds5

About (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide

(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide (PubChem CID 172908620) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide
PubChem CID172908620
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H](C(N)=O)C1
InChIInChI=1S/C16H21N3O3S/c1-23-13-5-3-2-4-10(13)7-14(20)19-8-11(15(17)21)6-12(9-19)16(18)22/h2-5,11-12H,6-9H2,1H3,(H2,17,21)(H2,18,22)/t11-,12+
InChIKeyQGOOPSUEGGPXHT-TXEJJXNPSA-N
XLogP0.39
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide?
The IUPAC name of (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide (CID 172908620) is (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide?
The canonical SMILES for (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide is CSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H](C(N)=O)C1.
What is the InChIKey of (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide?
The InChIKey is QGOOPSUEGGPXHT-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23-13-5-3-2-4-10(13)7-14(20)19-8-11(15(17)21)6-12(9-19)16(18)22/h2-5,11-12H,6-9H2,1H3,(H2,17,21)(H2,18,22)/t11-,12+.
What are the key properties of (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide?
(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide has a molecular weight of 335.43 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 172908620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).