2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone

C20H30N4O3S — CID 90592252

IUPAC2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N4O3S/c1-23-13-21-22-19(23)28(26,27)17-2-4-24(5-3-17)18(25)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3
InChIKeyKYTDXLFWZCAGCG-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.19
Rot. Bonds4

About 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone

2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone (PubChem CID 90592252) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
PubChem CID90592252
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H30N4O3S/c1-23-13-21-22-19(23)28(26,27)17-2-4-24(5-3-17)18(25)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3
InChIKeyKYTDXLFWZCAGCG-UHFFFAOYSA-N
XLogP2.19
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone (CID 90592252) is 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
The InChIKey is KYTDXLFWZCAGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-23-13-21-22-19(23)28(26,27)17-2-4-24(5-3-17)18(25)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone has a molecular weight of 406.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90592252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).