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

C27H33N3O5S — CID 4077785

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

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide (PubChem CID 4077785) 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-butyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
• PubChem CID: 4077785
• 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-butyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C27H33N3O5S/c1-4-5-11-28-27(31)21-17-36-26(29-21)16-30(15-20-7-9-23-25(14-20)35-18-34-23)12-10-19-6-8-22(32-2)24(13-19)33-3/h6-9,13-14,17H,4-5,10-12,15-16,18H2,1-3H3,(H,28,31)
• InChIKey: SASJUFVSXHALRZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide (CID 4077785) is 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-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-butyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)n1.

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

The InChIKey is SASJUFVSXHALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-4-5-11-28-27(31)21-17-36-26(29-21)16-30(15-20-7-9-23-25(14-20)35-18-34-23)12-10-19-6-8-22(32-2)24(13-19)33-3/h6-9,13-14,17H,4-5,10-12,15-16,18H2,1-3H3,(H,28,31).

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

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 4.66, 13 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-butyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4077785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).