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

C25H25N7O3S — CID 123990774

IUPACN-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-4-carboxamide
SMILESC=S1(=O)N=C(N)c2c(cccc2OCC(C)(C)NC(=O)c2ccnc(-n3ncc4ccccc43)c2)N1
InChIInChI=1S/C25H25N7O3S/c1-25(2,15-35-20-10-6-8-18-22(20)23(26)31-36(3,34)30-18)29-24(33)16-11-12-27-21(13-16)32-19-9-5-4-7-17(19)14-28-32/h4-14H,3,15H2,1-2H3,(H,29,33)(H3,26,30,31,34)
InChIKeyVRJKJRHMQGOUCC-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.69
Rot. Bonds6

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

N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-4-carboxamide (PubChem CID 123990774) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 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-indazol-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-4-carboxamide
PubChem CID123990774
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC NameN-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-4-carboxamide
SMILESC=S1(=O)N=C(N)c2c(cccc2OCC(C)(C)NC(=O)c2ccnc(-n3ncc4ccccc43)c2)N1
InChIInChI=1S/C25H25N7O3S/c1-25(2,15-35-20-10-6-8-18-22(20)23(26)31-36(3,34)30-18)29-24(33)16-11-12-27-21(13-16)32-19-9-5-4-7-17(19)14-28-32/h4-14H,3,15H2,1-2H3,(H,29,33)(H3,26,30,31,34)
InChIKeyVRJKJRHMQGOUCC-UHFFFAOYSA-N
XLogP2.69
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-indazol-1-ylpyridine-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-indazol-1-ylpyridine-4-carboxamide (CID 123990774) is N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-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-indazol-1-ylpyridine-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-indazol-1-ylpyridine-4-carboxamide is C=S1(=O)N=C(N)c2c(cccc2OCC(C)(C)NC(=O)c2ccnc(-n3ncc4ccccc43)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-indazol-1-ylpyridine-4-carboxamide?
The InChIKey is VRJKJRHMQGOUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-25(2,15-35-20-10-6-8-18-22(20)23(26)31-36(3,34)30-18)29-24(33)16-11-12-27-21(13-16)32-19-9-5-4-7-17(19)14-28-32/h4-14H,3,15H2,1-2H3,(H,29,33)(H3,26,30,31,34).
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-indazol-1-ylpyridine-4-carboxamide?
N-[1-[(4-amino-2-methylidene-2-oxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-indazol-1-ylpyridine-4-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 2.69, 6 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-indazol-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 123990774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).