(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

C22H28N2OS — CID 11989163

IUPAC(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCc1cc(C)c(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-15-8-10-24(11-9-15)22(25)20-7-5-6-19(23-20)14-26-21-17(3)12-16(2)13-18(21)4/h5-7,12-13,15H,8-11,14H2,1-4H3
InChIKeyALFHSBKLOFBOFA-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.17
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11989163) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11989163
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCc1cc(C)c(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-15-8-10-24(11-9-15)22(25)20-7-5-6-19(23-20)14-26-21-17(3)12-16(2)13-18(21)4/h5-7,12-13,15H,8-11,14H2,1-4H3
InChIKeyALFHSBKLOFBOFA-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (CID 11989163) is (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is Cc1cc(C)c(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c(C)c1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is ALFHSBKLOFBOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-15-8-10-24(11-9-15)22(25)20-7-5-6-19(23-20)14-26-21-17(3)12-16(2)13-18(21)4/h5-7,12-13,15H,8-11,14H2,1-4H3.
What are the key properties of (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 368.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11989163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).