1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

C24H26N4OS — CID 7447796

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26N4OS/c1-17-10-9-11-18(2)28(17)21(29)16-30-24-25-22(19-12-5-3-6-13-19)23(26-27-24)20-14-7-4-8-15-20/h3-8,12-15,17-18H,9-11,16H2,1-2H3/t17-,18-/m1/s1
InChIKeyUBBSCVVLKGHWQC-QZTJIDSGSA-N
MW418.57 g/mol
LogP5.09
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (PubChem CID 7447796) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
PubChem CID7447796
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H26N4OS/c1-17-10-9-11-18(2)28(17)21(29)16-30-24-25-22(19-12-5-3-6-13-19)23(26-27-24)20-14-7-4-8-15-20/h3-8,12-15,17-18H,9-11,16H2,1-2H3/t17-,18-/m1/s1
InChIKeyUBBSCVVLKGHWQC-QZTJIDSGSA-N
XLogP5.09
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (CID 7447796) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The InChIKey is UBBSCVVLKGHWQC-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-17-10-9-11-18(2)28(17)21(29)16-30-24-25-22(19-12-5-3-6-13-19)23(26-27-24)20-14-7-4-8-15-20/h3-8,12-15,17-18H,9-11,16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone has a molecular weight of 418.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7447796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).