2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C24H26N4O4S — CID 117091997

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 117091997) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 117091997
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCc1ccc(O)cc1)c1csc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
• InChI: InChI=1S/C24H26N4O4S/c29-19-4-1-17(2-5-19)7-8-25-23(30)20-15-33-24(26-20)28-11-9-27(10-12-28)14-18-3-6-21-22(13-18)32-16-31-21/h1-6,13,15,29H,7-12,14,16H2,(H,25,30)
• InChIKey: BKECNGLJNFDECE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 117091997) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1ccc(O)cc1)c1csc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BKECNGLJNFDECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-19-4-1-17(2-5-19)7-8-25-23(30)20-15-33-24(26-20)28-11-9-27(10-12-28)14-18-3-6-21-22(13-18)32-16-31-21/h1-6,13,15,29H,7-12,14,16H2,(H,25,30).

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117091997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).