N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

C21H22N4O3S — CID 131947521

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 131947521) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 131947521
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: CCNc1nc(C)c(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C21H22N4O3S/c1-3-23-21-24-14(2)19(29-21)20(26)25(11-15-6-8-22-9-7-15)12-16-4-5-17-18(10-16)28-13-27-17/h4-10H,3,11-13H2,1-2H3,(H,23,24)
• InChIKey: SZXBWRNXKCJIJF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (CID 131947521) is N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is CCNc1nc(C)c(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is SZXBWRNXKCJIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-23-21-24-14(2)19(29-21)20(26)25(11-15-6-8-22-9-7-15)12-16-4-5-17-18(10-16)28-13-27-17/h4-10H,3,11-13H2,1-2H3,(H,23,24).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.85, 7 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-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131947521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).