2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide

C21H28N2O3S — CID 60621999

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)N(C)c1ccc(C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3S/c1-14-8-10-15(11-9-14)22(2)21(26)18(12-13-27-3)23-19(24)16-6-4-5-7-17(16)20(23)25/h8-11,16-18H,4-7,12-13H2,1-3H3
InChIKeyYBOPHGBADSPQLT-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.25
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 60621999) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID60621999
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)N(C)c1ccc(C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3S/c1-14-8-10-15(11-9-14)22(2)21(26)18(12-13-27-3)23-19(24)16-6-4-5-7-17(16)20(23)25/h8-11,16-18H,4-7,12-13H2,1-3H3
InChIKeyYBOPHGBADSPQLT-UHFFFAOYSA-N
XLogP3.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 16248334
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)-N-(4-methylphenyl)cyclohexanecarboxamide
CID 2915929
2-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}hexahydro-1H-isoindole-1,3(2H)-dione
CID 2932037
N,N-diethyl-2-[(3-oxo-2-phenyl-2,3-dihydro-1H-isoindol-1-yl)sulfanyl]acetamide
CID 3782612
6-(4-methylphenyl)-8-phenyl-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trione
CID 3823459
(2S)-N~1~-(3-fluorophenyl)-4-(methylsulfanyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
CID 16008230
1-Benzyl-3'-[4-(propan-2-YL)phenyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023114
N-Cyclohexyl-2-[3'-(4-methylphenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidin]-1-YL]acetamide
CID 16023427
1-Benzyl-3'-(3-fluoro-4-methylphenyl)-1,2-dihydrospiro[indole-3,2'-[1,3]thiazinane]-2,4'-dione
CID 16024082
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 24818166
1-[(2-Fluorophenyl)methyl]-3'-[4-(propan-2-yl)phenyl]-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023179
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-p-tolyl-propionamide
CID 650520

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide (CID 60621999) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide is CSCCC(C(=O)N(C)c1ccc(C)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is YBOPHGBADSPQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14-8-10-15(11-9-14)22(2)21(26)18(12-13-27-3)23-19(24)16-6-4-5-7-17(16)20(23)25/h8-11,16-18H,4-7,12-13H2,1-3H3.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 388.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(4-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 60621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).