N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide

C20H18N4O3 — CID 91045952

IUPACN-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2cccc(C3=COC=C(CC4=CC=CCC4)O3)n2n1
InChIInChI=1S/C20H18N4O3/c1-2-19(25)22-20-21-18-10-6-9-16(24(18)23-20)17-13-26-12-15(27-17)11-14-7-4-3-5-8-14/h2-4,6-7,9-10,12-13H,1,5,8,11H2,(H,22,23,25)
InChIKeyIVPNECZAQJBEQJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.71
Rot. Bonds5

About N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide

N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide (PubChem CID 91045952) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide
PubChem CID91045952
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2cccc(C3=COC=C(CC4=CC=CCC4)O3)n2n1
InChIInChI=1S/C20H18N4O3/c1-2-19(25)22-20-21-18-10-6-9-16(24(18)23-20)17-13-26-12-15(27-17)11-14-7-4-3-5-8-14/h2-4,6-7,9-10,12-13H,1,5,8,11H2,(H,22,23,25)
InChIKeyIVPNECZAQJBEQJ-UHFFFAOYSA-N
XLogP3.71
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide 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 N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide?
The IUPAC name of N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide (CID 91045952) is N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide is C=CC(=O)Nc1nc2cccc(C3=COC=C(CC4=CC=CCC4)O3)n2n1.
What is the InChIKey of N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide?
The InChIKey is IVPNECZAQJBEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-19(25)22-20-21-18-10-6-9-16(24(18)23-20)17-13-26-12-15(27-17)11-14-7-4-3-5-8-14/h2-4,6-7,9-10,12-13H,1,5,8,11H2,(H,22,23,25).
What are the key properties of N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide?
N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 91045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).