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

C25H24N6O4S — CID 157176522

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C25H24N6O4S/c1-25(2,14-35-20-9-5-6-17-13-36(33,34)30-23(26)22(17)20)29-24(32)16-10-11-27-21(12-16)31-15-28-18-7-3-4-8-19(18)31/h3-12,15H,13-14H2,1-2H3,(H2,26,30)(H,29,32)
InChIKeyYRIVUJMLFXQCKH-UHFFFAOYSA-N
MW504.57 g/mol
LogP2.56
Rot. Bonds6

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide (PubChem CID 157176522) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 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-(benzimidazol-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide
PubChem CID157176522
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C25H24N6O4S/c1-25(2,14-35-20-9-5-6-17-13-36(33,34)30-23(26)22(17)20)29-24(32)16-10-11-27-21(12-16)31-15-28-18-7-3-4-8-19(18)31/h3-12,15H,13-14H2,1-2H3,(H2,26,30)(H,29,32)
InChIKeyYRIVUJMLFXQCKH-UHFFFAOYSA-N
XLogP2.56
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
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3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide
CID 168988358
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
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N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
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CID 154835013
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
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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-(benzimidazol-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-(benzimidazol-1-yl)pyridine-4-carboxamide (CID 157176522) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-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-(benzimidazol-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-(benzimidazol-1-yl)pyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(-n2cnc3ccccc32)c1.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide?
The InChIKey is YRIVUJMLFXQCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-25(2,14-35-20-9-5-6-17-13-36(33,34)30-23(26)22(17)20)29-24(32)16-10-11-27-21(12-16)31-15-28-18-7-3-4-8-19(18)31/h3-12,15H,13-14H2,1-2H3,(H2,26,30)(H,29,32).
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-(benzimidazol-1-yl)pyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(benzimidazol-1-yl)pyridine-4-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 2.56, 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-(benzimidazol-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 157176522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).