2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C18H15N3O4S — CID 71728813

About 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 71728813) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 71728813
• Molecular Formula: C18H15N3O4S
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.08
• IUPAC Name: 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)c1csc(C(O)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C18H15N3O4S/c22-16(12-3-4-14-15(6-12)25-10-24-14)18-21-13(9-26-18)17(23)20-8-11-2-1-5-19-7-11/h1-7,9,16,22H,8,10H2,(H,20,23)
• InChIKey: UQXWSAUSUBBWJU-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 71728813) is 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(C(O)c2ccc3c(c2)OCO3)n1.

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

The InChIKey is UQXWSAUSUBBWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-16(12-3-4-14-15(6-12)25-10-24-14)18-21-13(9-26-18)17(23)20-8-11-2-1-5-19-7-11/h1-7,9,16,22H,8,10H2,(H,20,23).

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

2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl(hydroxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71728813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).