N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

C21H20N4O3S — CID 20947268

IUPACN-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C21H20N4O3S/c26-21(22-15-3-5-17-18(12-15)28-13-27-17)14-7-9-25(10-8-14)20-6-4-16(23-24-20)19-2-1-11-29-19/h1-6,11-12,14H,7-10,13H2,(H,22,26)
InChIKeyKJTATQJIZNUWNV-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.79
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 20947268) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID20947268
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C21H20N4O3S/c26-21(22-15-3-5-17-18(12-15)28-13-27-17)14-7-9-25(10-8-14)20-6-4-16(23-24-20)19-2-1-11-29-19/h1-6,11-12,14H,7-10,13H2,(H,22,26)
InChIKeyKJTATQJIZNUWNV-UHFFFAOYSA-N
XLogP3.79
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide 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-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 20947268) is N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is KJTATQJIZNUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-21(22-15-3-5-17-18(12-15)28-13-27-17)14-7-9-25(10-8-14)20-6-4-16(23-24-20)19-2-1-11-29-19/h1-6,11-12,14H,7-10,13H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20947268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).