4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide

C20H21N3OS — CID 3488591

IUPAC4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c1-25-18-10-6-5-9-17(18)22-19(24)23-13-11-20(15-21,12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,22,24)
InChIKeyZMYHEQDXMGURCT-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.50
Rot. Bonds3

About 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide

4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide (PubChem CID 3488591) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
PubChem CID3488591
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
SMILESCSc1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c1-25-18-10-6-5-9-17(18)22-19(24)23-13-11-20(15-21,12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,22,24)
InChIKeyZMYHEQDXMGURCT-UHFFFAOYSA-N
XLogP4.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
4-cyano-N-naphthalen-1-yl-4-phenylpiperidine-1-carboxamide
CID 4576172
N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
CID 3822406
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
CID 4987941
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
4-cyano-N-(3-iodophenyl)-4-phenylpiperidine-1-carboxamide
CID 3717988
1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
4-cyano-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-phenylpiperidine-1-carboxamide
CID 126451846
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide (CID 3488591) is 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide is CSc1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide?
The InChIKey is ZMYHEQDXMGURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-25-18-10-6-5-9-17(18)22-19(24)23-13-11-20(15-21,12-14-23)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,22,24).
What are the key properties of 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide?
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 3488591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).