3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide

C21H23N3O5S2 — CID 51531479

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-31(28,29)14-8-6-13(7-9-14)17-12-30-21(22-17)23-18(25)10-11-24-19(26)15-4-2-3-5-16(15)20(24)27/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,23,25)/t15-,16-/m1/s1
InChIKeyARQFGHLOVIUGEQ-HZPDHXFCSA-N
MW461.57 g/mol
LogP2.72
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 51531479) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID51531479
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-31(28,29)14-8-6-13(7-9-14)17-12-30-21(22-17)23-18(25)10-11-24-19(26)15-4-2-3-5-16(15)20(24)27/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,23,25)/t15-,16-/m1/s1
InChIKeyARQFGHLOVIUGEQ-HZPDHXFCSA-N
XLogP2.72
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912384
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912402
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8917741
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912412
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8748330
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 9246504
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 51629679
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98423839
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98208620
N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide
CID 118362933

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide (CID 51531479) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide is CS(=O)(=O)c1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is ARQFGHLOVIUGEQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-31(28,29)14-8-6-13(7-9-14)17-12-30-21(22-17)23-18(25)10-11-24-19(26)15-4-2-3-5-16(15)20(24)27/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,23,25)/t15-,16-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 461.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 51531479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).