4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile

C25H26N6O2S — CID 44586614

IUPAC4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H26N6O2S/c1-30-7-9-31(10-8-30)11-12-33-22-14-20-18(13-21(22)32-2)24(17(15-26)16-27-20)29-25-28-19-5-3-4-6-23(19)34-25/h3-6,13-14,16H,7-12H2,1-2H3,(H,27,28,29)
InChIKeyJRTQUEQNWQYBSL-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.09
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile

4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile (PubChem CID 44586614) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
PubChem CID44586614
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H26N6O2S/c1-30-7-9-31(10-8-30)11-12-33-22-14-20-18(13-21(22)32-2)24(17(15-26)16-27-20)29-25-28-19-5-3-4-6-23(19)34-25/h3-6,13-14,16H,7-12H2,1-2H3,(H,27,28,29)
InChIKeyJRTQUEQNWQYBSL-UHFFFAOYSA-N
XLogP4.09
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
CID 78426101
4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 10323578
4-(4-amino-3,5-diiodoanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 72700331
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
CID 144983344
7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-4-(1H-indazol-6-ylamino)-6-methoxyquinoline-3-carbonitrile
CID 10161561
6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(pyridin-2-ylamino)quinoline-3-carbonitrile
CID 44586518
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile (CID 44586614) is 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCN(C)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile?
The InChIKey is JRTQUEQNWQYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-30-7-9-31(10-8-30)11-12-33-22-14-20-18(13-21(22)32-2)24(17(15-26)16-27-20)29-25-28-19-5-3-4-6-23(19)34-25/h3-6,13-14,16H,7-12H2,1-2H3,(H,27,28,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile?
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile has a molecular weight of 474.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44586614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).