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

C23H25N5O3S — CID 46056159

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

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46056159) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46056159
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)c1csc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
• InChI: InChI=1S/C23H25N5O3S/c29-23(25-12-18-2-1-5-24-11-18)19-15-32-22(26-19)14-28-8-6-27(7-9-28)13-17-3-4-20-21(10-17)31-16-30-20/h1-5,10-11,15H,6-9,12-14,16H2,(H,25,29)
• InChIKey: QWTMWYPPADAYNQ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 46056159) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.

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

The InChIKey is QWTMWYPPADAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-23(25-12-18-2-1-5-24-11-18)19-15-32-22(26-19)14-28-8-6-27(7-9-28)13-17-3-4-20-21(10-17)31-16-30-20/h1-5,10-11,15H,6-9,12-14,16H2,(H,25,29).

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

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 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]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).