N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide

About N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide

N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide (PubChem CID 123171282) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name	N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide
PubChem CID	123171282
Molecular Formula	C22H25N7O3S
Molecular Weight	467.56 g/mol
Exact Mass	467.17
IUPAC Name	N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide
SMILES	C=S1(=O)N=C(N)c2c(cccc2OCC(C)(C)NC(=O)c2ccnc(Cn3ccnc3)c2)N1
InChI	InChI=1S/C22H25N7O3S/c1-22(2,13-32-18-6-4-5-17-19(18)20(23)28-33(3,31)27-17)26-21(30)15-7-8-25-16(11-15)12-29-10-9-24-14-29/h4-11,14H,3,12-13H2,1-2H3,(H,26,30)(H3,23,27,28,31)
InChIKey	SXGBGIIWQCCFTR-UHFFFAOYSA-N
XLogP	1.59
TPSA	136.52 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide?

The IUPAC name of N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide (CID 123171282) is N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide is C=S1(=O)N=C(N)c2c(cccc2OCC(C)(C)NC(=O)c2ccnc(Cn3ccnc3)c2)N1.

What is the InChIKey of N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide?

The InChIKey is SXGBGIIWQCCFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-22(2,13-32-18-6-4-5-17-19(18)20(23)28-33(3,31)27-17)26-21(30)15-7-8-25-16(11-15)12-29-10-9-24-14-29/h4-11,14H,3,12-13H2,1-2H3,(H,26,30)(H3,23,27,28,31).

What are the key properties of N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide?

N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(imidazol-1-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 123171282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).