5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide

C26H30N2O4S — CID 17011920

About 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide

5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 17011920) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 17011920
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)no2)cc1C
• InChI: InChI=1S/C26H30N2O4S/c1-17(2)21-9-6-20(7-10-21)15-28(23-11-12-33(30,31)16-23)26(29)24-14-25(32-27-24)22-8-5-18(3)19(4)13-22/h5-10,13-14,17,23H,11-12,15-16H2,1-4H3
• InChIKey: XDBLETYQHJYEFY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 80.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 17011920) is 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)no2)cc1C.

What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is XDBLETYQHJYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-17(2)21-9-6-20(7-10-21)15-28(23-11-12-33(30,31)16-23)26(29)24-14-25(32-27-24)22-8-5-18(3)19(4)13-22/h5-10,13-14,17,23H,11-12,15-16H2,1-4H3.

What are the key properties of 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide?

5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17011920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).