[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone

C22H28N2OS — CID 58211225

IUPAC[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-16-9-10-20(17(2)13-16)26-14-18-7-5-8-19(23-18)21(25)24-12-6-11-22(3,4)15-24/h5,7-10,13H,6,11-12,14-15H2,1-4H3
InChIKeyQNHSUUMXNZTOLM-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.25
Rot. Bonds4

About [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone

[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 58211225) 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]-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID58211225
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c(C)c1
InChIInChI=1S/C22H28N2OS/c1-16-9-10-20(17(2)13-16)26-14-18-7-5-8-19(23-18)21(25)24-12-6-11-22(3,4)15-24/h5,7-10,13H,6,11-12,14-15H2,1-4H3
InChIKeyQNHSUUMXNZTOLM-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
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]-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone (CID 58211225) is [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone is Cc1ccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is QNHSUUMXNZTOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-16-9-10-20(17(2)13-16)26-14-18-7-5-8-19(23-18)21(25)24-12-6-11-22(3,4)15-24/h5,7-10,13H,6,11-12,14-15H2,1-4H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 368.55 g/mol, XLogP of 5.25, 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]-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).