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

C20H20N4O3S — CID 8697010

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C20H20N4O3S/c25-16(10-11-24-18(26)14-8-4-5-9-15(14)19(24)27)21-20-23-22-17(28-20)12-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,23,25)/t14-,15-/m1/s1
InChIKeyDNMVBLKHXTUERW-HUUCEWRRSA-N
MW396.47 g/mol
LogP2.41
Rot. Bonds6

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 8697010) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID8697010
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C20H20N4O3S/c25-16(10-11-24-18(26)14-8-4-5-9-15(14)19(24)27)21-20-23-22-17(28-20)12-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,23,25)/t14-,15-/m1/s1
InChIKeyDNMVBLKHXTUERW-HUUCEWRRSA-N
XLogP2.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
CID 8916094
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100742629
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
CID 56944887
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6462954
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyclopent-2-en-1-ylacetamide
CID 16561820

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 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) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DNMVBLKHXTUERW-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-16(10-11-24-18(26)14-8-4-5-9-15(14)19(24)27)21-20-23-22-17(28-20)12-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,23,25)/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 8697010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).