N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide

C23H23N9O4S — CID 90372560

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1cc(-n2ccnc2)nc(-n2ccnc2)c1
InChIInChI=1S/C23H23N9O4S/c1-23(2,12-36-17-5-3-4-16-20(17)21(24)30-37(34,35)29-16)28-22(33)15-10-18(31-8-6-25-13-31)27-19(11-15)32-9-7-26-14-32/h3-11,13-14,29H,12H2,1-2H3,(H2,24,30)(H,28,33)
InChIKeyAQQDVWKHRGMSAA-UHFFFAOYSA-N
MW521.56 g/mol
LogP1.42
Rot. Bonds7

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide (PubChem CID 90372560) has the molecular formula C23H23N9O4S and a molecular weight of 521.56 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]-2,6-di(imidazol-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]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide
PubChem CID90372560
Molecular FormulaC23H23N9O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1cc(-n2ccnc2)nc(-n2ccnc2)c1
InChIInChI=1S/C23H23N9O4S/c1-23(2,12-36-17-5-3-4-16-20(17)21(24)30-37(34,35)29-16)28-22(33)15-10-18(31-8-6-25-13-31)27-19(11-15)32-9-7-26-14-32/h3-11,13-14,29H,12H2,1-2H3,(H2,24,30)(H,28,33)
InChIKeyAQQDVWKHRGMSAA-UHFFFAOYSA-N
XLogP1.42
TPSA171.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-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]-2,6-di(imidazol-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]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide (CID 90372560) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-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]-2,6-di(imidazol-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]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1cc(-n2ccnc2)nc(-n2ccnc2)c1.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide?
The InChIKey is AQQDVWKHRGMSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O4S/c1-23(2,12-36-17-5-3-4-16-20(17)21(24)30-37(34,35)29-16)28-22(33)15-10-18(31-8-6-25-13-31)27-19(11-15)32-9-7-26-14-32/h3-11,13-14,29H,12H2,1-2H3,(H2,24,30)(H,28,33).
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]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2,6-di(imidazol-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90372560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).