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

C17H24N4O3S — CID 8918822

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCc1nnc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)s1
InChIInChI=1S/C17H24N4O3S/c1-2-3-8-14-19-20-17(25-14)18-13(22)9-10-21-15(23)11-6-4-5-7-12(11)16(21)24/h11-12H,2-10H2,1H3,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyMGVVMKQALPBJTD-RYUDHWBXSA-N
MW364.47 g/mol
LogP2.38
Rot. Bonds7

About 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

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 (PubChem CID 8918822) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID8918822
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCc1nnc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)s1
InChIInChI=1S/C17H24N4O3S/c1-2-3-8-14-19-20-17(25-14)18-13(22)9-10-21-15(23)11-6-4-5-7-12(11)16(21)24/h11-12H,2-10H2,1H3,(H,18,20,22)/t11-,12-/m0/s1
InChIKeyMGVVMKQALPBJTD-RYUDHWBXSA-N
XLogP2.38
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51514563
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
CID 51548054
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-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6391593
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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100742629
N-[5-[[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3112369

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-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nnc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)s1.
What is the InChIKey of 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?
The InChIKey is MGVVMKQALPBJTD-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-2-3-8-14-19-20-17(25-14)18-13(22)9-10-21-15(23)11-6-4-5-7-12(11)16(21)24/h11-12H,2-10H2,1H3,(H,18,20,22)/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 8918822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).