2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide

C29H29N3O3S — CID 46105916

About 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 46105916) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46105916
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)C(c3ccccc3)c3ccccc3)cs2)c1
• InChI: InChI=1S/C29H29N3O3S/c1-20-15-21(2)17-24(16-20)35-18-26-32-25(19-36-26)28(33)30-13-14-31-29(34)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: SCRSRQDHJROOFI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide (CID 46105916) is 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)C(c3ccccc3)c3ccccc3)cs2)c1.

What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is SCRSRQDHJROOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-20-15-21(2)17-24(16-20)35-18-26-32-25(19-36-26)28(33)30-13-14-31-29(34)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide?

2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46105916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).