5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C20H19N3O3S — CID 155520376

IUPAC5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2cccnc2)c(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H19N3O3S/c1-12(2)20-23-17(19(24)22-10-13-4-3-7-21-9-13)18(27-20)14-5-6-15-16(8-14)26-11-25-15/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyXORZSOWGTNFYIU-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.99
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155520376) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID155520376
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2cccnc2)c(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H19N3O3S/c1-12(2)20-23-17(19(24)22-10-13-4-3-7-21-9-13)18(27-20)14-5-6-15-16(8-14)26-11-25-15/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyXORZSOWGTNFYIU-UHFFFAOYSA-N
XLogP3.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-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 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 155520376) is 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCc2cccnc2)c(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XORZSOWGTNFYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(2)20-23-17(19(24)22-10-13-4-3-7-21-9-13)18(27-20)14-5-6-15-16(8-14)26-11-25-15/h3-9,12H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155520376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).