6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

C26H25N5O2S — CID 11948423

IUPAC6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1
InChIInChI=1S/C26H25N5O2S/c1-33-19-4-6-22-20(12-19)24(8-9-27-22)31-14-17-11-18(3-5-21(17)30-31)28-13-16-2-7-25-23(10-16)29-26(32)15-34-25/h2,4,6-10,12,14,18,28H,3,5,11,13,15H2,1H3,(H,29,32)
InChIKeyUSSQNKOMDASVHX-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.12
Rot. Bonds5

About 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 11948423) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID11948423
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1
InChIInChI=1S/C26H25N5O2S/c1-33-19-4-6-22-20(12-19)24(8-9-27-22)31-14-17-11-18(3-5-21(17)30-31)28-13-16-2-7-25-23(10-16)29-26(32)15-34-25/h2,4,6-10,12,14,18,28H,3,5,11,13,15H2,1H3,(H,29,32)
InChIKeyUSSQNKOMDASVHX-UHFFFAOYSA-N
XLogP4.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one
CID 141402752
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
6-[[[1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 86730703
7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 11948339
N-[[4-(dimethylamino)phenyl]methyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
CID 11948380
5-[[[1-(6-methoxyquinolin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954550
(4R)-N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexene-1-carboxamide
CID 91083502
6-[[[4-hydroxy-4-[1-[(6-methoxyquinolin-4-yl)amino]ethenyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 89311861
6-[(cyclohexylamino)methyl]-4H-1,4-benzothiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69377934
6-[[[(3R,6S)-6-[(6-methoxy-1,5-naphthyridin-4-yl)oxymethyl]oxan-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 11626868
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 69400957

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 11948423) is 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1.
What is the InChIKey of 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is USSQNKOMDASVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-33-19-4-6-22-20(12-19)24(8-9-27-22)31-14-17-11-18(3-5-21(17)30-31)28-13-16-2-7-25-23(10-16)29-26(32)15-34-25/h2,4,6-10,12,14,18,28H,3,5,11,13,15H2,1H3,(H,29,32).
What are the key properties of 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 471.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 11948423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).