5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

C26H23Cl2N3O4S — CID 23798375

About 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 23798375) has the molecular formula C26H23Cl2N3O4S and a molecular weight of 544.46 g/mol. Its IUPAC name is 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 23798375
• Molecular Formula: C26H23Cl2N3O4S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.08
• IUPAC Name: 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cc(CN(Cc3cccs3)C(=O)c3ccc(Cl)cc3Cl)on2)cc1
• InChI: InChI=1S/C26H23Cl2N3O4S/c1-34-19-7-4-17(5-8-19)10-11-29-25(32)24-14-20(35-30-24)15-31(16-21-3-2-12-36-21)26(33)22-9-6-18(27)13-23(22)28/h2-9,12-14H,10-11,15-16H2,1H3,(H,29,32)
• InChIKey: CHPRROIORDXQFZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide (CID 23798375) is 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide is COc1ccc(CCNC(=O)c2cc(CN(Cc3cccs3)C(=O)c3ccc(Cl)cc3Cl)on2)cc1.

What is the InChIKey of 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is CHPRROIORDXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4S/c1-34-19-7-4-17(5-8-19)10-11-29-25(32)24-14-20(35-30-24)15-31(16-21-3-2-12-36-21)26(33)22-9-6-18(27)13-23(22)28/h2-9,12-14H,10-11,15-16H2,1H3,(H,29,32).

What are the key properties of 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide?

5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 544.46 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2,4-dichlorobenzoyl)-(thiophen-2-ylmethyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23798375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).