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

C16H20N4O3S2 — CID 100742629

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1
InChIInChI=1S/C16H20N4O3S2/c1-2-9-24-16-19-18-15(25-16)17-12(21)7-8-20-13(22)10-5-3-4-6-11(10)14(20)23/h3-4,10-11H,2,5-9H2,1H3,(H,17,18,21)/t10-,11+
InChIKeyZBSQIOVZPXYOOJ-PHIMTYICSA-N
MW380.50 g/mol
LogP2.32
Rot. Bonds7

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100742629) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100742629
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1
InChIInChI=1S/C16H20N4O3S2/c1-2-9-24-16-19-18-15(25-16)17-12(21)7-8-20-13(22)10-5-3-4-6-11(10)14(20)23/h3-4,10-11H,2,5-9H2,1H3,(H,17,18,21)/t10-,11+
InChIKeyZBSQIOVZPXYOOJ-PHIMTYICSA-N
XLogP2.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4012278
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,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697010
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55338149
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8918822
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 7926944
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-(3,5-dimethylphenyl)propanamide
CID 8815572
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 7733374
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
CID 8916094

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 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) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ZBSQIOVZPXYOOJ-PHIMTYICSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-2-9-24-16-19-18-15(25-16)17-12(21)7-8-20-13(22)10-5-3-4-6-11(10)14(20)23/h3-4,10-11H,2,5-9H2,1H3,(H,17,18,21)/t10-,11+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 380.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100742629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).