N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C24H20N4O2S — CID 17274900

About N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17274900) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
• PubChem CID: 17274900
• Molecular Formula: C24H20N4O2S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
• SMILES: Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc2nsnc2c1
• InChI: InChI=1S/C24H20N4O2S/c1-13(2)15-7-9-22-21(10-15)26-24(30-22)17-5-4-14(3)19(12-17)25-23(29)16-6-8-18-20(11-16)28-31-27-18/h4-13H,1-3H3,(H,25,29)
• InChIKey: AVGNIMLSKGLPIV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?

The IUPAC name of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17274900) is N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

What is the SMILES notation for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?

The canonical SMILES for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc2nsnc2c1.

What is the InChIKey of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?

The InChIKey is AVGNIMLSKGLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-13(2)15-7-9-22-21(10-15)26-24(30-22)17-5-4-14(3)19(12-17)25-23(29)16-6-8-18-20(11-16)28-31-27-18/h4-13H,1-3H3,(H,25,29).

What are the key properties of N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?

N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).