5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide

C27H23N3O3S — CID 19488497

About 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19488497) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 19488497
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(OCc2c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)noc2C)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-16-4-11-21(12-5-16)32-15-22-18(3)33-30-25(22)26(31)28-20-9-7-19(8-10-20)27-29-23-13-6-17(2)14-24(23)34-27/h4-14H,15H2,1-3H3,(H,28,31)
• InChIKey: DHPKEHUKLIARID-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide (CID 19488497) is 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide is Cc1ccc(OCc2c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)noc2C)cc1.

What is the InChIKey of 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is DHPKEHUKLIARID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-16-4-11-21(12-5-16)32-15-22-18(3)33-30-25(22)26(31)28-20-9-7-19(8-10-20)27-29-23-13-6-17(2)14-24(23)34-27/h4-14H,15H2,1-3H3,(H,28,31).

What are the key properties of 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?

5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19488497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).