3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

C21H28N2O3S — CID 27990969

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,17-18H,2-5,10-14H2,1H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyGQSFSTBMZRSFIT-ROUUACIJSA-N
MW388.53 g/mol
LogP2.91
Rot. Bonds8

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 27990969) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID27990969
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,17-18H,2-5,10-14H2,1H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyGQSFSTBMZRSFIT-ROUUACIJSA-N
XLogP2.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 8810788
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8743244
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564

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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 27990969) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is Cc1ccc(CSCCNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is GQSFSTBMZRSFIT-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,17-18H,2-5,10-14H2,1H3,(H,22,24)/t17-,18-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 388.53 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 27990969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).