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

C26H24N4O3S2 — CID 71142543

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 71142543) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 71142543
• Molecular Formula: C26H24N4O3S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C26H24N4O3S2/c31-25(20-16-35-26(28-20)24-6-3-13-34-24)27-19-4-1-2-5-21(19)30-11-9-29(10-12-30)15-18-7-8-22-23(14-18)33-17-32-22/h1-8,13-14,16H,9-12,15,17H2,(H,27,31)
• InChIKey: UZDMVIABQQBWAT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 71142543) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1csc(-c2cccs2)n1.

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

The InChIKey is UZDMVIABQQBWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c31-25(20-16-35-26(28-20)24-6-3-13-34-24)27-19-4-1-2-5-21(19)30-11-9-29(10-12-30)15-18-7-8-22-23(14-18)33-17-32-22/h1-8,13-14,16H,9-12,15,17H2,(H,27,31).

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71142543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).