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

C22H22N4O4S — CID 147768324

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H22N4O4S/c1-22(2,25-21(27)16-10-11-24-17-8-4-3-7-15(16)17)13-30-18-9-5-6-14-12-31(28,29)26-20(23)19(14)18/h3-11H,12-13H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyHFLAKQLBAUTDHI-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.37
Rot. Bonds5

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide (PubChem CID 147768324) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide
PubChem CID147768324
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H22N4O4S/c1-22(2,25-21(27)16-10-11-24-17-8-4-3-7-15(16)17)13-30-18-9-5-6-14-12-31(28,29)26-20(23)19(14)18/h3-11H,12-13H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyHFLAKQLBAUTDHI-UHFFFAOYSA-N
XLogP2.37
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]quinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide (CID 147768324) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-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]quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide?
The InChIKey is HFLAKQLBAUTDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-22(2,25-21(27)16-10-11-24-17-8-4-3-7-15(16)17)13-30-18-9-5-6-14-12-31(28,29)26-20(23)19(14)18/h3-11H,12-13H2,1-2H3,(H2,23,26)(H,25,27).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]quinoline-4-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.37, 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]quinoline-4-carboxamide is sourced from PubChem (CID 147768324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).