3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H27N3O4S — CID 154689468

IUPAC3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CNC5CCCC5)o4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H27N3O4S/c28-22-11-10-20(23(29)26-22)27-13-19-18(24(27)30)6-3-7-21(19)32-14-17-9-8-16(31-17)12-25-15-4-1-2-5-15/h3,6-9,15,20,25H,1-2,4-5,10-14H2,(H,26,28,29)
InChIKeyLLDIYFJUMHUMTA-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.37
Rot. Bonds7

About 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689468) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689468
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CNC5CCCC5)o4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H27N3O4S/c28-22-11-10-20(23(29)26-22)27-13-19-18(24(27)30)6-3-7-21(19)32-14-17-9-8-16(31-17)12-25-15-4-1-2-5-15/h3,6-9,15,20,25H,1-2,4-5,10-14H2,(H,26,28,29)
InChIKeyLLDIYFJUMHUMTA-UHFFFAOYSA-N
XLogP3.37
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157023615
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]furan-2-yl]methyl 2-methyl-4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)butanoate
CID 166817850
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689468) is 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CNC5CCCC5)o4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LLDIYFJUMHUMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-22-11-10-20(23(29)26-22)27-13-19-18(24(27)30)6-3-7-21(19)32-14-17-9-8-16(31-17)12-25-15-4-1-2-5-15/h3,6-9,15,20,25H,1-2,4-5,10-14H2,(H,26,28,29).
What are the key properties of 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).