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

C27H33N3O5S — CID 1032012

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

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032012) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 1032012
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCC(C)C)cs2)cc1OC
• InChI: InChI=1S/C27H33N3O5S/c1-18(2)13-28-27(31)21-16-36-26(29-21)15-30(14-20-6-8-23-25(12-20)35-17-34-23)10-9-19-5-7-22(32-3)24(11-19)33-4/h5-8,11-12,16,18H,9-10,13-15,17H2,1-4H3,(H,28,31)
• InChIKey: DYRGQTZCACCENO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 1032012) is 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCC(C)C)cs2)cc1OC.

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

The InChIKey is DYRGQTZCACCENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-18(2)13-28-27(31)21-16-36-26(29-21)15-30(14-20-6-8-23-25(12-20)35-17-34-23)10-9-19-5-7-22(32-3)24(11-19)33-4/h5-8,11-12,16,18H,9-10,13-15,17H2,1-4H3,(H,28,31).

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

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).