4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide

C22H27N3O2S — CID 26619217

IUPAC4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
SMILESCSc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-24(16-17-8-10-20(28-2)11-9-17)21(26)18-12-14-25(15-13-18)22(27)23-19-6-4-3-5-7-19/h3-11,18H,12-16H2,1-2H3,(H,23,27)
InChIKeyVTCHTQLTPOJPDT-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.31
Rot. Bonds5

About 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide

4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide (PubChem CID 26619217) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
PubChem CID26619217
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
SMILESCSc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-24(16-17-8-10-20(28-2)11-9-17)21(26)18-12-14-25(15-13-18)22(27)23-19-6-4-3-5-7-19/h3-11,18H,12-16H2,1-2H3,(H,23,27)
InChIKeyVTCHTQLTPOJPDT-UHFFFAOYSA-N
XLogP4.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide (CID 26619217) is 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide is CSc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide?
The InChIKey is VTCHTQLTPOJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-24(16-17-8-10-20(28-2)11-9-17)21(26)18-12-14-25(15-13-18)22(27)23-19-6-4-3-5-7-19/h3-11,18H,12-16H2,1-2H3,(H,23,27).
What are the key properties of 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide?
4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(4-methylsulfanylphenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 26619217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).