(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

C22H28N2OS — CID 11988907

IUPAC(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccccc3C(C)C)n2)CC1
InChIInChI=1S/C22H28N2OS/c1-16(2)19-8-4-5-10-21(19)26-15-18-7-6-9-20(23-18)22(25)24-13-11-17(3)12-14-24/h4-10,16-17H,11-15H2,1-3H3
InChIKeyHMLNZTRPNSMRFP-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.37
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11988907) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11988907
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccccc3C(C)C)n2)CC1
InChIInChI=1S/C22H28N2OS/c1-16(2)19-8-4-5-10-21(19)26-15-18-7-6-9-20(23-18)22(25)24-13-11-17(3)12-14-24/h4-10,16-17H,11-15H2,1-3H3
InChIKeyHMLNZTRPNSMRFP-UHFFFAOYSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.37
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-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (CID 11988907) is (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is CC1CCN(C(=O)c2cccc(CSc3ccccc3C(C)C)n2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is HMLNZTRPNSMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-16(2)19-8-4-5-10-21(19)26-15-18-7-6-9-20(23-18)22(25)24-13-11-17(3)12-14-24/h4-10,16-17H,11-15H2,1-3H3.
What are the key properties of (4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 368.55 g/mol, XLogP of 5.37, 5 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-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11988907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).