N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide

C19H22N8O4S — CID 126505558

About N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide

N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide (PubChem CID 126505558) has the molecular formula C19H22N8O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide
• PubChem CID: 126505558
• Molecular Formula: C19H22N8O4S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.15
• IUPAC Name: N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide
• SMILES: CC(C)(COc1cccc2c1C(N)=NS(O)(O)N2)NC(=O)c1ccnc(-n2ccnc2)n1
• InChI: InChI=1S/C19H22N8O4S/c1-19(2,24-17(28)13-6-7-22-18(23-13)27-9-8-21-11-27)10-31-14-5-3-4-12-15(14)16(20)26-32(29,30)25-12/h3-9,11,25,29-30H,10H2,1-2H3,(H2,20,26)(H,24,28)
• InChIKey: VAJTTXRXRIEFNL-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 172.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide?

The IUPAC name of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide (CID 126505558) is N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide?

The canonical SMILES for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(O)(O)N2)NC(=O)c1ccnc(-n2ccnc2)n1.

What is the InChIKey of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide?

The InChIKey is VAJTTXRXRIEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O4S/c1-19(2,24-17(28)13-6-7-22-18(23-13)27-9-8-21-11-27)10-31-14-5-3-4-12-15(14)16(20)26-32(29,30)25-12/h3-9,11,25,29-30H,10H2,1-2H3,(H2,20,26)(H,24,28).

What are the key properties of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide?

N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-imidazol-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 126505558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).