2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide

C28H28N4O4S — CID 117091177

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117091177) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 117091177
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
• SMILES: O=C(NCCc1ccc(O)cc1)c1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1
• InChI: InChI=1S/C28H28N4O4S/c33-22-5-1-19(2-6-22)9-10-29-27(34)21-4-7-23-26(16-21)37-28(30-23)32-13-11-31(12-14-32)17-20-3-8-24-25(15-20)36-18-35-24/h1-8,15-16,33H,9-14,17-18H2,(H,29,34)
• InChIKey: NPNPMXGTBMRDBU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.03
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-benzothiazole-6-carboxamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 117091177) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is NPNPMXGTBMRDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c33-22-5-1-19(2-6-22)9-10-29-27(34)21-4-7-23-26(16-21)37-28(30-23)32-13-11-31(12-14-32)17-20-3-8-24-25(15-20)36-18-35-24/h1-8,15-16,33H,9-14,17-18H2,(H,29,34).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.03, 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-benzothiazole-6-carboxamide is sourced from PubChem (CID 117091177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).