2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C34H34N4OS — CID 3962457

About 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3962457) has the molecular formula C34H34N4OS and a molecular weight of 546.74 g/mol. Its IUPAC name is 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3962457
• Molecular Formula: C34H34N4OS
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(CN(CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1
• InChI: InChI=1S/C34H34N4OS/c1-26-14-16-27(17-15-26)23-38(20-18-31(29-10-4-2-5-11-29)30-12-6-3-7-13-30)24-33-37-32(25-40-33)34(39)36-22-28-9-8-19-35-21-28/h2-17,19,21,25,31H,18,20,22-24H2,1H3,(H,36,39)
• InChIKey: MPDPXVRRGICCCF-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 3962457) is 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(CN(CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1.

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

The InChIKey is MPDPXVRRGICCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4OS/c1-26-14-16-27(17-15-26)23-38(20-18-31(29-10-4-2-5-11-29)30-12-6-3-7-13-30)24-33-37-32(25-40-33)34(39)36-22-28-9-8-19-35-21-28/h2-17,19,21,25,31H,18,20,22-24H2,1H3,(H,36,39).

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

2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 546.74 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3962457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).