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

C26H28N2OS — CID 58210845

IUPAC[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1
InChIInChI=1S/C26H28N2OS/c1-19-11-12-25(20(2)17-19)30-18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyARHHHPYONFXICQ-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.01
Rot. Bonds5

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

[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58210845) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58210845
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1
InChIInChI=1S/C26H28N2OS/c1-19-11-12-25(20(2)17-19)30-18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyARHHHPYONFXICQ-UHFFFAOYSA-N
XLogP6.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.01
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]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 58210845) is [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is Cc1ccc(SCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is ARHHHPYONFXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-19-11-12-25(20(2)17-19)30-18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 416.59 g/mol, XLogP of 6.01, 5 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]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).