2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide

C19H22N2O3S2 — CID 26380105

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C19H22N2O3S2/c22-16(11-21-17(23)14-6-1-2-7-15(14)18(21)24)20-13-5-3-4-12(10-13)19-25-8-9-26-19/h3-5,10,14-15,19H,1-2,6-9,11H2,(H,20,22)/t14-,15-/m0/s1
InChIKeyZFOZRNZRRBGELS-GJZGRUSLSA-N
MW390.53 g/mol
LogP3.28
Rot. Bonds4

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide (PubChem CID 26380105) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
PubChem CID26380105
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C19H22N2O3S2/c22-16(11-21-17(23)14-6-1-2-7-15(14)18(21)24)20-13-5-3-4-12(10-13)19-25-8-9-26-19/h3-5,10,14-15,19H,1-2,6-9,11H2,(H,20,22)/t14-,15-/m0/s1
InChIKeyZFOZRNZRRBGELS-GJZGRUSLSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 55719787
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
N-(3-aminophenyl)-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetamide
CID 64836220
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,3-dithian-2-yl)phenyl]acetamide
CID 38797742
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide (CID 26380105) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide?
The InChIKey is ZFOZRNZRRBGELS-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c22-16(11-21-17(23)14-6-1-2-7-15(14)18(21)24)20-13-5-3-4-12(10-13)19-25-8-9-26-19/h3-5,10,14-15,19H,1-2,6-9,11H2,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 26380105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).