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

C26H26N6O4S — CID 157448447

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide (PubChem CID 157448447) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide
• PubChem CID: 157448447
• Molecular Formula: C26H26N6O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide
• SMILES: Cc1nc2ccccc2n1-c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1
• InChI: InChI=1S/C26H26N6O4S/c1-16-29-19-8-4-5-9-20(19)32(16)22-13-17(11-12-28-22)25(33)30-26(2,3)15-36-21-10-6-7-18-14-37(34,35)31-24(27)23(18)21/h4-13H,14-15H2,1-3H3,(H2,27,31)(H,30,33)
• InChIKey: ITCUKMLSVPNWTF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 141.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide?

The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide (CID 157448447) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-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-2λ6,3-benzothiazin-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-2λ6,3-benzothiazin-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)C3)ccn1.

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

The InChIKey is ITCUKMLSVPNWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-16-29-19-8-4-5-9-20(19)32(16)22-13-17(11-12-28-22)25(33)30-26(2,3)15-36-21-10-6-7-18-14-37(34,35)31-24(27)23(18)21/h4-13H,14-15H2,1-3H3,(H2,27,31)(H,30,33).

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide has a molecular weight of 518.60 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 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-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylbenzimidazol-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 157448447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).