4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine

C20H28N6O2S2 — CID 167860847

IUPAC4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)CC1CCN(c2nc(N)nc(N3CCSC(c4ccccc4)C3)n2)CC1
InChIInChI=1S/C20H28N6O2S2/c1-30(27,28)14-15-7-9-25(10-8-15)19-22-18(21)23-20(24-19)26-11-12-29-17(13-26)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,21,22,23,24)
InChIKeyAEAIZBOXEIYCNR-UHFFFAOYSA-N
MW448.62 g/mol
LogP2.01
Rot. Bonds5

About 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine

4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine (PubChem CID 167860847) has the molecular formula C20H28N6O2S2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine
PubChem CID167860847
Molecular FormulaC20H28N6O2S2
Molecular Weight448.62 g/mol
Exact Mass448.17
IUPAC Name4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)CC1CCN(c2nc(N)nc(N3CCSC(c4ccccc4)C3)n2)CC1
InChIInChI=1S/C20H28N6O2S2/c1-30(27,28)14-15-7-9-25(10-8-15)19-22-18(21)23-20(24-19)26-11-12-29-17(13-26)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,21,22,23,24)
InChIKeyAEAIZBOXEIYCNR-UHFFFAOYSA-N
XLogP2.01
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine (CID 167860847) is 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine is CS(=O)(=O)CC1CCN(c2nc(N)nc(N3CCSC(c4ccccc4)C3)n2)CC1.
What is the InChIKey of 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine?
The InChIKey is AEAIZBOXEIYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S2/c1-30(27,28)14-15-7-9-25(10-8-15)19-22-18(21)23-20(24-19)26-11-12-29-17(13-26)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine?
4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 448.62 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 167860847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).