[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone

C22H28N2OS — CID 11990221

IUPAC[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-15-11-12-21(16(2)13-15)26-14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3
InChIKeyIUGUSRFTKOPELS-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.39
Rot. Bonds4

About [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone

[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 11990221) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID11990221
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-15-11-12-21(16(2)13-15)26-14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3
InChIKeyIUGUSRFTKOPELS-UHFFFAOYSA-N
XLogP5.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 11990221) is [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone is Cc1ccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is IUGUSRFTKOPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-15-11-12-21(16(2)13-15)26-14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h6,9-13,17-18H,5,7-8,14H2,1-4H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 368.55 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 11990221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).