N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

C32H32N4O5S — CID 1030933

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1030933) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 1030933
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)c(OC)c1
• InChI: InChI=1S/C32H32N4O5S/c1-38-24-9-8-23(29(14-24)39-2)17-36(12-11-22-16-33-26-6-4-3-5-25(22)26)18-31-35-27(19-42-31)32(37)34-15-21-7-10-28-30(13-21)41-20-40-28/h3-10,13-14,16,19,33H,11-12,15,17-18,20H2,1-2H3,(H,34,37)
• InChIKey: FZOWRHUJWLDMTD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 97.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 1030933) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)c(OC)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FZOWRHUJWLDMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-38-24-9-8-23(29(14-24)39-2)17-36(12-11-22-16-33-26-6-4-3-5-25(22)26)18-31-35-27(19-42-31)32(37)34-15-21-7-10-28-30(13-21)41-20-40-28/h3-10,13-14,16,19,33H,11-12,15,17-18,20H2,1-2H3,(H,34,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1030933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).