5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane

C26H32N6O3S — CID 143665944

IUPAC5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane
SMILESC=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(OC)c(OC)cc3C2=O)n1.CC
InChIInChI=1S/C24H26N6O3S.C2H6/c1-15(27-18-12-26-5-4-20(18)29-8-6-25-7-9-29)19-14-34-24(28-19)30-13-16-10-21(32-2)22(33-3)11-17(16)23(30)31;1-2/h4-5,10-12,14,25,27H,1,6-9,13H2,2-3H3;1-2H3
InChIKeyWDXSPXGARAUTLY-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.23
Rot. Bonds7

About 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane

5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane (PubChem CID 143665944) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane
PubChem CID143665944
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane
SMILESC=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(OC)c(OC)cc3C2=O)n1.CC
InChIInChI=1S/C24H26N6O3S.C2H6/c1-15(27-18-12-26-5-4-20(18)29-8-6-25-7-9-29)19-14-34-24(28-19)30-13-16-10-21(32-2)22(33-3)11-17(16)23(30)31;1-2/h4-5,10-12,14,25,27H,1,6-9,13H2,2-3H3;1-2H3
InChIKeyWDXSPXGARAUTLY-UHFFFAOYSA-N
XLogP4.23
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one
CID 89275657
N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 59332345
6-(6,7-dimethoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25174567
2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952335
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 59332017
N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 143666132
6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)pyrazine-2-carboxamide
CID 59569238
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569538
N-[1-[2-(4-phenylpyrazol-1-yl)-1,3-thiazol-4-yl]ethenyl]-4-piperazin-1-ylpyridin-3-amine
CID 89275692
2-(3-oxopiperazin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24954454
N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-oxo-5-sulfanyl-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 71053500
2-(3-methyl-2-oxo-4H-quinazolin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332116

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane?
The IUPAC name of 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane (CID 143665944) is 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane.
What is the SMILES notation for 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane?
The canonical SMILES for 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane is C=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(OC)c(OC)cc3C2=O)n1.CC.
What is the InChIKey of 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane?
The InChIKey is WDXSPXGARAUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.C2H6/c1-15(27-18-12-26-5-4-20(18)29-8-6-25-7-9-29)19-14-34-24(28-19)30-13-16-10-21(32-2)22(33-3)11-17(16)23(30)31;1-2/h4-5,10-12,14,25,27H,1,6-9,13H2,2-3H3;1-2H3.
What are the key properties of 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane?
5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane has a molecular weight of 508.65 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane is sourced from PubChem (CID 143665944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).