2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone

C16H27N5O2 — CID 97405621

IUPAC2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCCOCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C16H27N5O2/c1-2-23-13-16(22)20-9-6-10-21-14(17-18-15(21)12-20)11-19-7-4-3-5-8-19/h2-13H2,1H3
InChIKeyPUYWKNPLQRMOGE-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.03
Rot. Bonds5

About 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone

2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (PubChem CID 97405621) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
PubChem CID97405621
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCCOCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C16H27N5O2/c1-2-23-13-16(22)20-9-6-10-21-14(17-18-15(21)12-20)11-19-7-4-3-5-8-19/h2-13H2,1H3
InChIKeyPUYWKNPLQRMOGE-UHFFFAOYSA-N
XLogP1.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-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-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (CID 97405621) is 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is CCOCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1.
What is the InChIKey of 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The InChIKey is PUYWKNPLQRMOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-2-23-13-16(22)20-9-6-10-21-14(17-18-15(21)12-20)11-19-7-4-3-5-8-19/h2-13H2,1H3.
What are the key properties of 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone has a molecular weight of 321.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 97405621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).