(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H27N3O3S — CID 11917825

IUPAC(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c26-19(11-13-25-20(27)17-8-4-5-9-18(17)21(25)28)24-14-15-29-22(24)23-12-10-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2/b23-22-/t17-,18-/m1/s1
InChIKeyNFKOPRDKCAUGPM-RJHSQMFMSA-N
MW413.54 g/mol
LogP2.73
Rot. Bonds6

About (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11917825) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11917825
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c26-19(11-13-25-20(27)17-8-4-5-9-18(17)21(25)28)24-14-15-29-22(24)23-12-10-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2/b23-22-/t17-,18-/m1/s1
InChIKeyNFKOPRDKCAUGPM-RJHSQMFMSA-N
XLogP2.73
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
CID 55710540
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453
(3aR,7aS)-2-[3-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9192972
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51321233
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11917825) is (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCS/C1=N\CCc1ccccc1.
What is the InChIKey of (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NFKOPRDKCAUGPM-RJHSQMFMSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-19(11-13-25-20(27)17-8-4-5-9-18(17)21(25)28)24-14-15-29-22(24)23-12-10-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2/b23-22-/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 413.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-oxo-3-[2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11917825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).