(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone

C28H38N2OS — CID 511296

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCSc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIInChI=1S/C28H38N2OS/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3
InChIKeyOQLJNIIPOOCAGL-UHFFFAOYSA-N
MW450.69 g/mol
LogP5.97
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 511296) has the molecular formula C28H38N2OS and a molecular weight of 450.69 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID511296
Molecular FormulaC28H38N2OS
Molecular Weight450.69 g/mol
Exact Mass450.27
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCSc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIInChI=1S/C28H38N2OS/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3
InChIKeyOQLJNIIPOOCAGL-UHFFFAOYSA-N
XLogP5.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone (CID 511296) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone is CSc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is OQLJNIIPOOCAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2OS/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 450.69 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).