2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione

C22H20N4O2S — CID 1485462

IUPAC2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C22H20N4O2S/c27-20-18-8-4-5-9-19(18)21(28)26(20)15-17-14-23-22(29-17)25-12-10-24(11-13-25)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyUPCFJYFEIMDWFF-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.27
Rot. Bonds4

About 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione

2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 1485462) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID1485462
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C22H20N4O2S/c27-20-18-8-4-5-9-19(18)21(28)26(20)15-17-14-23-22(29-17)25-12-10-24(11-13-25)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyUPCFJYFEIMDWFF-UHFFFAOYSA-N
XLogP3.27
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione (CID 1485462) is 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is UPCFJYFEIMDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-20-18-8-4-5-9-19(18)21(28)26(20)15-17-14-23-22(29-17)25-12-10-24(11-13-25)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione?
2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 404.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 1485462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).