2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C23H24N8O2 — CID 66802977

IUPAC2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(N3CCC(Oc4ccccc4)CC3)n2)n1
InChIInChI=1S/C23H24N8O2/c1-30(16-8-4-2-5-9-16)22-26-19(25-21(24)28-22)20-27-23(33-29-20)31-14-12-18(13-15-31)32-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,24,25,26,28)
InChIKeyLMSSSAPAQTZEPX-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.32
Rot. Bonds6

About 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 66802977) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID66802977
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(N3CCC(Oc4ccccc4)CC3)n2)n1
InChIInChI=1S/C23H24N8O2/c1-30(16-8-4-2-5-9-16)22-26-19(25-21(24)28-22)20-27-23(33-29-20)31-14-12-18(13-15-31)32-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,24,25,26,28)
InChIKeyLMSSSAPAQTZEPX-UHFFFAOYSA-N
XLogP3.32
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 66802977) is 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is CN(c1ccccc1)c1nc(N)nc(-c2noc(N3CCC(Oc4ccccc4)CC3)n2)n1.
What is the InChIKey of 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LMSSSAPAQTZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-30(16-8-4-2-5-9-16)22-26-19(25-21(24)28-22)20-27-23(33-29-20)31-14-12-18(13-15-31)32-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,24,25,26,28).
What are the key properties of 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 444.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66802977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).