N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

C22H21N3O2S — CID 97446524

About N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 97446524) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 97446524
• Molecular Formula: C22H21N3O2S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.14
• IUPAC Name: N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
• SMILES: CC(C)CCNC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1
• InChI: InChI=1S/C22H21N3O2S/c1-14(2)10-11-23-21(26)19-13-24-22(28-19)20-17-9-8-16(12-18(17)27-25-20)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,23,26)
• InChIKey: HBPXUSUJLVGKHC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (CID 97446524) is N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is CC(C)CCNC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1.

What is the InChIKey of N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is HBPXUSUJLVGKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14(2)10-11-23-21(26)19-13-24-22(28-19)20-17-9-8-16(12-18(17)27-25-20)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,23,26).

What are the key properties of N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?

N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).