4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

C25H26N4O2S — CID 42471256

IUPAC4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-8-19(9-7-17)16-27-11-13-28(14-12-27)21-5-3-4-20-22(21)25(31)29(24(20)30)18(2)23-26-10-15-32-23/h3-10,15,18H,11-14,16H2,1-2H3/t18-/m0/s1
InChIKeyWDZUCQDHRFFHME-SFHVURJKSA-N
MW446.58 g/mol
LogP4.13
Rot. Bonds5

About 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 42471256) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID42471256
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-8-19(9-7-17)16-27-11-13-28(14-12-27)21-5-3-4-20-22(21)25(31)29(24(20)30)18(2)23-26-10-15-32-23/h3-10,15,18H,11-14,16H2,1-2H3/t18-/m0/s1
InChIKeyWDZUCQDHRFFHME-SFHVURJKSA-N
XLogP4.13
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.13
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-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75193018
4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 98296819
1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 25465158
2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 45227870
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 45241845
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480164
4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45251308
[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-(1,3-thiazol-2-yl)methanol
CID 110245059

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (CID 42471256) is 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is Cc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is WDZUCQDHRFFHME-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-6-8-19(9-7-17)16-27-11-13-28(14-12-27)21-5-3-4-20-22(21)25(31)29(24(20)30)18(2)23-26-10-15-32-23/h3-10,15,18H,11-14,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 446.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 42471256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).