2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H30N4O3S — CID 24623494

IUPAC2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2nc(CN3CCN(CN4C(=O)C5CCCCC5C4=O)CC3)cs2)cc1
InChIInChI=1S/C24H30N4O3S/c1-31-19-8-6-17(7-9-19)22-25-18(15-32-22)14-26-10-12-27(13-11-26)16-28-23(29)20-4-2-3-5-21(20)24(28)30/h6-9,15,20-21H,2-5,10-14,16H2,1H3
InChIKeyREKSFLOPPGVOPZ-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.07
Rot. Bonds6

About 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 24623494) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID24623494
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(-c2nc(CN3CCN(CN4C(=O)C5CCCCC5C4=O)CC3)cs2)cc1
InChIInChI=1S/C24H30N4O3S/c1-31-19-8-6-17(7-9-19)22-25-18(15-32-22)14-26-10-12-27(13-11-26)16-28-23(29)20-4-2-3-5-21(20)24(28)30/h6-9,15,20-21H,2-5,10-14,16H2,1H3
InChIKeyREKSFLOPPGVOPZ-UHFFFAOYSA-N
XLogP3.07
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24623488
4-[(4-cyclohexyloxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 86873877
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171344
4,5-dichloro-2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 24623502
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 26574708
4-[[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31112463
4-chloro-6-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 55570137
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-(4-methylphenyl)-1,3-thiazole
CID 22199471
2-(4-chlorophenyl)-4-[(4-cyclopentylpiperazin-1-yl)methyl]-1,3-thiazole
CID 55591542

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 24623494) is 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(-c2nc(CN3CCN(CN4C(=O)C5CCCCC5C4=O)CC3)cs2)cc1.
What is the InChIKey of 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is REKSFLOPPGVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-31-19-8-6-17(7-9-19)22-25-18(15-32-22)14-26-10-12-27(13-11-26)16-28-23(29)20-4-2-3-5-21(20)24(28)30/h6-9,15,20-21H,2-5,10-14,16H2,1H3.
What are the key properties of 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 454.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 24623494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).