3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide

C21H21N3O3S — CID 8916094

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C21H21N3O3S/c25-18(10-11-24-19(26)16-8-4-5-9-17(16)20(24)27)23-21-22-13-15(28-21)12-14-6-2-1-3-7-14/h1-7,13,16-17H,8-12H2,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyNLDDYVBBMGZEEB-IRXDYDNUSA-N
MW395.48 g/mol
LogP3.01
Rot. Bonds6

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide (PubChem CID 8916094) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
PubChem CID8916094
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C21H21N3O3S/c25-18(10-11-24-19(26)16-8-4-5-9-17(16)20(24)27)23-21-22-13-15(28-21)12-14-6-2-1-3-7-14/h1-7,13,16-17H,8-12H2,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyNLDDYVBBMGZEEB-IRXDYDNUSA-N
XLogP3.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697010
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 8857761
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 26011114
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6202168
(1R)-N-(5-benzyl-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 9171281
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
N-(5-benzyl-1,3-thiazol-2-yl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033490
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6462954

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide (CID 8916094) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is NLDDYVBBMGZEEB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18(10-11-24-19(26)16-8-4-5-9-17(16)20(24)27)23-21-22-13-15(28-21)12-14-6-2-1-3-7-14/h1-7,13,16-17H,8-12H2,(H,22,23,25)/t16-,17-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.01, 6 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,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 8916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).