N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide

C25H25N7O4S — CID 85469043

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide
SMILESCc1nc2ccccc2n1-c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)ccn1
InChIInChI=1S/C25H25N7O4S/c1-15-28-17-7-4-5-9-19(17)32(15)21-13-16(11-12-27-21)24(33)29-25(2,3)14-36-20-10-6-8-18-22(20)23(26)31-37(34,35)30-18/h4-13,30H,14H2,1-3H3,(H2,26,31)(H,29,33)
InChIKeyFCSZYMKEQMZJAB-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.69
Rot. Bonds6

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide (PubChem CID 85469043) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide
PubChem CID85469043
Molecular FormulaC25H25N7O4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide
SMILESCc1nc2ccccc2n1-c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)ccn1
InChIInChI=1S/C25H25N7O4S/c1-15-28-17-7-4-5-9-19(17)32(15)21-13-16(11-12-27-21)24(33)29-25(2,3)14-36-20-10-6-8-18-22(20)23(26)31-37(34,35)30-18/h4-13,30H,14H2,1-3H3,(H2,26,31)(H,29,33)
InChIKeyFCSZYMKEQMZJAB-UHFFFAOYSA-N
XLogP2.69
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide (CID 85469043) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide is Cc1nc2ccccc2n1-c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)ccn1.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide?
The InChIKey is FCSZYMKEQMZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-15-28-17-7-4-5-9-19(17)32(15)21-13-16(11-12-27-21)24(33)29-25(2,3)14-36-20-10-6-8-18-22(20)23(26)31-37(34,35)30-18/h4-13,30H,14H2,1-3H3,(H2,26,31)(H,29,33).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 85469043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).