4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

C22H26N4O2S — CID 75193018

IUPAC4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC=C(C)CN1CCN(c2cccc3c2C(=O)N(C(C)c2nccs2)C3=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-4-15(2)14-24-9-11-25(12-10-24)18-7-5-6-17-19(18)22(28)26(21(17)27)16(3)20-23-8-13-29-20/h4-8,13,16H,9-12,14H2,1-3H3
InChIKeyRJKDTSKGNWOJSD-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.59
Rot. Bonds5

About 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 75193018) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID75193018
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC=C(C)CN1CCN(c2cccc3c2C(=O)N(C(C)c2nccs2)C3=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-4-15(2)14-24-9-11-25(12-10-24)18-7-5-6-17-19(18)22(28)26(21(17)27)16(3)20-23-8-13-29-20/h4-8,13,16H,9-12,14H2,1-3H3
InChIKeyRJKDTSKGNWOJSD-UHFFFAOYSA-N
XLogP3.59
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
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
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
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
(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-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 45227870
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (CID 75193018) is 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is CC=C(C)CN1CCN(c2cccc3c2C(=O)N(C(C)c2nccs2)C3=O)CC1.
What is the InChIKey of 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RJKDTSKGNWOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-15(2)14-24-9-11-25(12-10-24)18-7-5-6-17-19(18)22(28)26(21(17)27)16(3)20-23-8-13-29-20/h4-8,13,16H,9-12,14H2,1-3H3.
What are the key properties of 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 410.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbut-2-enyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 75193018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).