2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione

C21H20N4O2S2 — CID 42432081

IUPAC2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccsc4)CC3)c2C(=O)N1Cc1nccs1
InChIInChI=1S/C21H20N4O2S2/c26-20-16-2-1-3-17(19(16)21(27)25(20)13-18-22-5-11-29-18)24-8-6-23(7-9-24)12-15-4-10-28-14-15/h1-5,10-11,14H,6-9,12-13H2
InChIKeyJOQHONAVYKEXKB-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.32
Rot. Bonds5

About 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione

2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42432081) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID42432081
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccsc4)CC3)c2C(=O)N1Cc1nccs1
InChIInChI=1S/C21H20N4O2S2/c26-20-16-2-1-3-17(19(16)21(27)25(20)13-18-22-5-11-29-18)24-8-6-23(7-9-24)12-15-4-10-28-14-15/h1-5,10-11,14H,6-9,12-13H2
InChIKeyJOQHONAVYKEXKB-UHFFFAOYSA-N
XLogP3.32
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 42172087
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 26353798
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 26278180
4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45171553
N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169369
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97370008

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 42432081) is 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccsc4)CC3)c2C(=O)N1Cc1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is JOQHONAVYKEXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c26-20-16-2-1-3-17(19(16)21(27)25(20)13-18-22-5-11-29-18)24-8-6-23(7-9-24)12-15-4-10-28-14-15/h1-5,10-11,14H,6-9,12-13H2.
What are the key properties of 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 424.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42432081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).