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

C17H18FN5O4S — CID 90372496

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-13(18)8-10)9-27-12-5-3-4-11-14(12)15(19)23-28(25,26)22-11/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24)
InChIKeyBOKRCIIKTUFGHP-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.18
Rot. Bonds5

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 90372496) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 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-fluoropyridine-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-fluoropyridine-4-carboxamide
PubChem CID90372496
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-13(18)8-10)9-27-12-5-3-4-11-14(12)15(19)23-28(25,26)22-11/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24)
InChIKeyBOKRCIIKTUFGHP-UHFFFAOYSA-N
XLogP1.18
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-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-fluoropyridine-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-fluoropyridine-4-carboxamide (CID 90372496) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-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-fluoropyridine-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-fluoropyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(F)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-fluoropyridine-4-carboxamide?
The InChIKey is BOKRCIIKTUFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-13(18)8-10)9-27-12-5-3-4-11-14(12)15(19)23-28(25,26)22-11/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24).
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-fluoropyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.18, 5 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-fluoropyridine-4-carboxamide is sourced from PubChem (CID 90372496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).