2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide

C24H27F2N3OS — CID 3402813

About 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide

2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3402813) has the molecular formula C24H27F2N3OS and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3402813
• Molecular Formula: C24H27F2N3OS
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.18
• IUPAC Name: 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)C(C)NC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1
• InChI: InChI=1S/C24H27F2N3OS/c1-16(2)17(3)27-24(30)22-15-31-23(28-22)14-29(12-18-8-10-20(25)11-9-18)13-19-6-4-5-7-21(19)26/h4-11,15-17H,12-14H2,1-3H3,(H,27,30)
• InChIKey: LZCUKODIUFNAFK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (CID 3402813) is 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is CC(C)C(C)NC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1.

What is the InChIKey of 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is LZCUKODIUFNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3OS/c1-16(2)17(3)27-24(30)22-15-31-23(28-22)14-29(12-18-8-10-20(25)11-9-18)13-19-6-4-5-7-21(19)26/h4-11,15-17H,12-14H2,1-3H3,(H,27,30).

What are the key properties of 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?

2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3402813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).