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

C23H24N6OS — CID 89275657

IUPAC5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one
SMILESC=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(C)ccc3C2=O)n1
InChIInChI=1S/C23H24N6OS/c1-15-3-4-18-17(11-15)13-29(22(18)30)23-27-20(14-31-23)16(2)26-19-12-25-6-5-21(19)28-9-7-24-8-10-28/h3-6,11-12,14,24,26H,2,7-10,13H2,1H3
InChIKeyHAEOLGVCGVTDTL-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.50
Rot. Bonds5

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

5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one (PubChem CID 89275657) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one
PubChem CID89275657
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one
SMILESC=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(C)ccc3C2=O)n1
InChIInChI=1S/C23H24N6OS/c1-15-3-4-18-17(11-15)13-29(22(18)30)23-27-20(14-31-23)16(2)26-19-12-25-6-5-21(19)28-9-7-24-8-10-28/h3-6,11-12,14,24,26H,2,7-10,13H2,1H3
InChIKeyHAEOLGVCGVTDTL-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one?
The IUPAC name of 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one (CID 89275657) is 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one is C=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3cc(C)ccc3C2=O)n1.
What is the InChIKey of 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one?
The InChIKey is HAEOLGVCGVTDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-15-3-4-18-17(11-15)13-29(22(18)30)23-27-20(14-31-23)16(2)26-19-12-25-6-5-21(19)28-9-7-24-8-10-28/h3-6,11-12,14,24,26H,2,7-10,13H2,1H3.
What are the key properties of 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one?
5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 432.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 89275657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).