4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

C27H30N4O2S — CID 42172087

IUPAC4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)CC1
InChIInChI=1S/C27H30N4O2S/c1-27(2,3)18-29-12-14-30(15-13-29)22-11-7-10-20-24(22)26(33)31(25(20)32)16-23-28-21(17-34-23)19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3
InChIKeyBGLIBPKJPHVSIO-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.77
Rot. Bonds5

About 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 42172087) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
PubChem CID42172087
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)CC1
InChIInChI=1S/C27H30N4O2S/c1-27(2,3)18-29-12-14-30(15-13-29)22-11-7-10-20-24(22)26(33)31(25(20)32)16-23-28-21(17-34-23)19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3
InChIKeyBGLIBPKJPHVSIO-UHFFFAOYSA-N
XLogP4.77
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 45198682
4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 98333302
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 45200225
2-[[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 171690826
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione;hydrobromide
CID 52988773
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
(3S)-1-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 98212230
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (CID 42172087) is 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is CC(C)(C)CN1CCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)CC1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is BGLIBPKJPHVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-27(2,3)18-29-12-14-30(15-13-29)22-11-7-10-20-24(22)26(33)31(25(20)32)16-23-28-21(17-34-23)19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 474.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 42172087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).