2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C26H36FN3O3S — CID 93014726

About 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014726) has the molecular formula C26H36FN3O3S and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014726
• Molecular Formula: C26H36FN3O3S
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@@H](CC(=O)NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)CC(C)(C)C
• InChI: InChI=1S/C26H36FN3O3S/c1-17(14-26(2,3)4)13-23(31)28-18-9-11-19(12-10-18)29-25(32)21-16-34-24(30-21)15-33-22-8-6-5-7-20(22)27/h5-8,16-19H,9-15H2,1-4H3,(H,28,31)(H,29,32)/t17-,18?,19?/m0/s1
• InChIKey: WWULHOJEEHZLGA-VIQWUECVSA-N
• XLogP: 5.48
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014726) is 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is C[C@@H](CC(=O)NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)CC(C)(C)C.

What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is WWULHOJEEHZLGA-VIQWUECVSA-N. The full InChI is InChI=1S/C26H36FN3O3S/c1-17(14-26(2,3)4)13-23(31)28-18-9-11-19(12-10-18)29-25(32)21-16-34-24(30-21)15-33-22-8-6-5-7-20(22)27/h5-8,16-19H,9-15H2,1-4H3,(H,28,31)(H,29,32)/t17-,18?,19?/m0/s1.

What are the key properties of 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenoxy)methyl]-N-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).