N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide

C21H20N4O4S — CID 53119219

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccnc(N3CCOCC3)c2)n1
InChIInChI=1S/C21H20N4O4S/c26-20(23-11-14-1-2-17-18(9-14)29-13-28-17)16-12-30-21(24-16)15-3-4-22-19(10-15)25-5-7-27-8-6-25/h1-4,9-10,12H,5-8,11,13H2,(H,23,26)
InChIKeyGSWYHZJVEICLGU-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.70
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 53119219) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID53119219
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccnc(N3CCOCC3)c2)n1
InChIInChI=1S/C21H20N4O4S/c26-20(23-11-14-1-2-17-18(9-14)29-13-28-17)16-12-30-21(24-16)15-3-4-22-19(10-15)25-5-7-27-8-6-25/h1-4,9-10,12H,5-8,11,13H2,(H,23,26)
InChIKeyGSWYHZJVEICLGU-UHFFFAOYSA-N
XLogP2.70
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-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-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide (CID 53119219) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccnc(N3CCOCC3)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GSWYHZJVEICLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(23-11-14-1-2-17-18(9-14)29-13-28-17)16-12-30-21(24-16)15-3-4-22-19(10-15)25-5-7-27-8-6-25/h1-4,9-10,12H,5-8,11,13H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53119219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).