2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide

C32H42N4O3S — CID 118067559

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 118067559) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 118067559
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCCCN3CCCCC3)cs2)cc1
• InChI: InChI=1S/C32H42N4O3S/c1-32(2,3)26-11-8-24(9-12-26)19-36(20-25-10-13-28-29(18-25)39-23-38-28)21-30-34-27(22-40-30)31(37)33-14-7-17-35-15-5-4-6-16-35/h8-13,18,22H,4-7,14-17,19-21,23H2,1-3H3,(H,33,37)
• InChIKey: GDGQCURGWKQKRC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide (CID 118067559) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCCCN3CCCCC3)cs2)cc1.

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

The InChIKey is GDGQCURGWKQKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-32(2,3)26-11-8-24(9-12-26)19-36(20-25-10-13-28-29(18-25)39-23-38-28)21-30-34-27(22-40-30)31(37)33-14-7-17-35-15-5-4-6-16-35/h8-13,18,22H,4-7,14-17,19-21,23H2,1-3H3,(H,33,37).

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

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 5.98, 11 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-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118067559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).