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

C20H24N8O3S — CID 66803239

IUPAC6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C3CCN(S(=O)(=O)C4CC4)CC3)n2)n1
InChIInChI=1S/C20H24N8O3S/c1-27(14-5-3-2-4-6-14)20-24-16(23-19(21)25-20)17-22-18(31-26-17)13-9-11-28(12-10-13)32(29,30)15-7-8-15/h2-6,13,15H,7-12H2,1H3,(H2,21,23,24,25)
InChIKeyZXTUYMYTTSLUMH-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.94
Rot. Bonds6

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

6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 66803239) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID66803239
Molecular FormulaC20H24N8O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C3CCN(S(=O)(=O)C4CC4)CC3)n2)n1
InChIInChI=1S/C20H24N8O3S/c1-27(14-5-3-2-4-6-14)20-24-16(23-19(21)25-20)17-22-18(31-26-17)13-9-11-28(12-10-13)32(29,30)15-7-8-15/h2-6,13,15H,7-12H2,1H3,(H2,21,23,24,25)
InChIKeyZXTUYMYTTSLUMH-UHFFFAOYSA-N
XLogP1.94
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 66803239) is 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is CN(c1ccccc1)c1nc(N)nc(-c2noc(C3CCN(S(=O)(=O)C4CC4)CC3)n2)n1.
What is the InChIKey of 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZXTUYMYTTSLUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3S/c1-27(14-5-3-2-4-6-14)20-24-16(23-19(21)25-20)17-22-18(31-26-17)13-9-11-28(12-10-13)32(29,30)15-7-8-15/h2-6,13,15H,7-12H2,1H3,(H2,21,23,24,25).
What are the key properties of 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 456.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66803239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).