2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

C27H24FN3O3S — CID 91634857

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 91634857) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 91634857
• Molecular Formula: C27H24FN3O3S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)Nc3ccccc3F)cs2)cc1
• InChI: InChI=1S/C27H24FN3O3S/c1-18-6-8-19(9-7-18)13-31(14-20-10-11-24-25(12-20)34-17-33-24)15-26-29-23(16-35-26)27(32)30-22-5-3-2-4-21(22)28/h2-12,16H,13-15,17H2,1H3,(H,30,32)
• InChIKey: LUWBBYJRBMXJFS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 91634857) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)Nc3ccccc3F)cs2)cc1.

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

The InChIKey is LUWBBYJRBMXJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-18-6-8-19(9-7-18)13-31(14-20-10-11-24-25(12-20)34-17-33-24)15-26-29-23(16-35-26)27(32)30-22-5-3-2-4-21(22)28/h2-12,16H,13-15,17H2,1H3,(H,30,32).

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

2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91634857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).