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

C18H19FN4O4S — CID 159592523

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 159592523) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
• PubChem CID: 159592523
• Molecular Formula: C18H19FN4O4S
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.11
• IUPAC Name: N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
• SMILES: CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccncc1F
• InChI: InChI=1S/C18H19FN4O4S/c1-18(2,22-17(24)12-6-7-21-8-13(12)19)10-27-14-5-3-4-11-9-28(25,26)23-16(20)15(11)14/h3-8H,9-10H2,1-2H3,(H2,20,23)(H,22,24)
• InChIKey: MKKOPXSOCSZMSO-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?

The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide (CID 159592523) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccncc1F.

What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?

The InChIKey is MKKOPXSOCSZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-18(2,22-17(24)12-6-7-21-8-13(12)19)10-27-14-5-3-4-11-9-28(25,26)23-16(20)15(11)14/h3-8H,9-10H2,1-2H3,(H2,20,23)(H,22,24).

What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 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-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 159592523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).