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

C23H27N3O3S — CID 8917741

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCCc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-5-15-8-10-16(11-9-15)19-14-30-23(24-19)25-20(27)12-13-26-21(28)17-6-3-4-7-18(17)22(26)29/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,24,25,27)/t17-,18-/m0/s1
InChIKeyJVLLIWSYESEZOD-ROUUACIJSA-N
MW425.55 g/mol
LogP4.27
Rot. Bonds7

About 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

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 (PubChem CID 8917741) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID8917741
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCCc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-5-15-8-10-16(11-9-15)19-14-30-23(24-19)25-20(27)12-13-26-21(28)17-6-3-4-7-18(17)22(26)29/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,24,25,27)/t17-,18-/m0/s1
InChIKeyJVLLIWSYESEZOD-ROUUACIJSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(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
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
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-propoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide
CID 19191455
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-methyl-5-oxopyrrolidin-2-yl)acetamide
CID 138034476
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 43018410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is JVLLIWSYESEZOD-ROUUACIJSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-5-15-8-10-16(11-9-15)19-14-30-23(24-19)25-20(27)12-13-26-21(28)17-6-3-4-7-18(17)22(26)29/h8-11,14,17-18H,2-7,12-13H2,1H3,(H,24,25,27)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8917741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).