N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide

C24H24FN5O4S — CID 130178441

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide
SMILESC#C/C(F)=C\C(=C/C)c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)ccn1
InChIInChI=1S/C24H24FN5O4S/c1-5-15(12-17(25)6-2)19-13-16(10-11-27-19)23(31)28-24(3,4)14-34-20-9-7-8-18-21(20)22(26)30-35(32,33)29-18/h2,5,7-13,29H,14H2,1,3-4H3,(H2,26,30)(H,28,31)/b15-5+,17-12+
InChIKeyHGFHIMHMYBCEHY-VPGZUFKVSA-N
MW497.55 g/mol
LogP2.93
Rot. Bonds7

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide (PubChem CID 130178441) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide
PubChem CID130178441
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide
SMILESC#C/C(F)=C\C(=C/C)c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)ccn1
InChIInChI=1S/C24H24FN5O4S/c1-5-15(12-17(25)6-2)19-13-16(10-11-27-19)23(31)28-24(3,4)14-34-20-9-7-8-18-21(20)22(26)30-35(32,33)29-18/h2,5,7-13,29H,14H2,1,3-4H3,(H2,26,30)(H,28,31)/b15-5+,17-12+
InChIKeyHGFHIMHMYBCEHY-VPGZUFKVSA-N
XLogP2.93
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide (CID 130178441) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide is C#C/C(F)=C\C(=C/C)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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide?
The InChIKey is HGFHIMHMYBCEHY-VPGZUFKVSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-5-15(12-17(25)6-2)19-13-16(10-11-27-19)23(31)28-24(3,4)14-34-20-9-7-8-18-21(20)22(26)30-35(32,33)29-18/h2,5,7-13,29H,14H2,1,3-4H3,(H2,26,30)(H,28,31)/b15-5+,17-12+.
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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2E,4E)-5-fluorohepta-2,4-dien-6-yn-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 130178441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).