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

C22H26N8O5S — CID 126505129

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

N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide (PubChem CID 126505129) has the molecular formula C22H26N8O5S and a molecular weight of 514.57 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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide
• PubChem CID: 126505129
• Molecular Formula: C22H26N8O5S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide
• SMILES: CNC(=O)c1cn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)cn1
• InChI: InChI=1S/C22H26N8O5S/c1-22(2,11-35-16-6-4-5-14-18(16)19(23)29-36(33,34)28-14)27-20(31)13-7-8-25-17(9-13)30-10-15(26-12-30)21(32)24-3/h4-10,12,28,33-34H,11H2,1-3H3,(H2,23,29)(H,24,32)(H,27,31)
• InChIKey: HYJFHLNPSXIPBU-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 189.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide (CID 126505129) is N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide is CNC(=O)c1cn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)cn1.

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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide?

The InChIKey is HYJFHLNPSXIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O5S/c1-22(2,11-35-16-6-4-5-14-18(16)19(23)29-36(33,34)28-14)27-20(31)13-7-8-25-17(9-13)30-10-15(26-12-30)21(32)24-3/h4-10,12,28,33-34H,11H2,1-3H3,(H2,23,29)(H,24,32)(H,27,31).

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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide?

N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 6 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-[4-(methylcarbamoyl)imidazol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 126505129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).