3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide

C20H20N4O3S — CID 119114272

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCNCc1csc(-c2ccc3c(c2)OCO3)n1)NCc1cccnc1
InChIInChI=1S/C20H20N4O3S/c25-19(23-10-14-2-1-6-21-9-14)5-7-22-11-16-12-28-20(24-16)15-3-4-17-18(8-15)27-13-26-17/h1-4,6,8-9,12,22H,5,7,10-11,13H2,(H,23,25)
InChIKeyJPPZYKIFEWSQAK-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.73
Rot. Bonds8

About 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide

3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 119114272) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID119114272
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCNCc1csc(-c2ccc3c(c2)OCO3)n1)NCc1cccnc1
InChIInChI=1S/C20H20N4O3S/c25-19(23-10-14-2-1-6-21-9-14)5-7-22-11-16-12-28-20(24-16)15-3-4-17-18(8-15)27-13-26-17/h1-4,6,8-9,12,22H,5,7,10-11,13H2,(H,23,25)
InChIKeyJPPZYKIFEWSQAK-UHFFFAOYSA-N
XLogP2.73
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 110342205
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 18127703
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
CID 55388354
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109021011
3-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 109021790
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide (CID 119114272) is 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCNCc1csc(-c2ccc3c(c2)OCO3)n1)NCc1cccnc1.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is JPPZYKIFEWSQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19(23-10-14-2-1-6-21-9-14)5-7-22-11-16-12-28-20(24-16)15-3-4-17-18(8-15)27-13-26-17/h1-4,6,8-9,12,22H,5,7,10-11,13H2,(H,23,25).
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide?
3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 119114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).