2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide

C40H39N3O4S — CID 123994621

About 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 123994621) has the molecular formula C40H39N3O4S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 123994621
• Molecular Formula: C40H39N3O4S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.27
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
• SMILES: C=CC=C(C)COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)cc1
• InChI: InChI=1S/C40H39N3O4S/c1-3-10-29(2)26-45-34-18-15-31(16-19-34)23-43(24-32-17-20-37-38(22-32)47-28-46-37)25-39-41-36(27-48-39)40(44)42-35(33-13-8-5-9-14-33)21-30-11-6-4-7-12-30/h3-20,22,27,35H,1,21,23-26,28H2,2H3,(H,42,44)
• InChIKey: ZXWAAUSALQWDEH-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (CID 123994621) is 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is C=CC=C(C)COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)cc1.

What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZXWAAUSALQWDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O4S/c1-3-10-29(2)26-45-34-18-15-31(16-19-34)23-43(24-32-17-20-37-38(22-32)47-28-46-37)25-39-41-36(27-48-39)40(44)42-35(33-13-8-5-9-14-33)21-30-11-6-4-7-12-30/h3-20,22,27,35H,1,21,23-26,28H2,2H3,(H,42,44).

What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide?

2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 657.84 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylpenta-2,4-dienoxy)phenyl]methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123994621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).