3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N4O3S2 — CID 154689912

IUPAC3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4nc(CN5CCCCC5)cs4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N4O3S2/c28-20-8-7-18(22(29)25-20)27-12-17-16(23(27)30)5-4-6-19(17)31-14-21-24-15(13-32-21)11-26-9-2-1-3-10-26/h4-6,13,18H,1-3,7-12,14H2,(H,25,28,29)
InChIKeyADYCFFNMHFXBNT-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.18
Rot. Bonds6

About 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689912) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689912
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4nc(CN5CCCCC5)cs4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H26N4O3S2/c28-20-8-7-18(22(29)25-20)27-12-17-16(23(27)30)5-4-6-19(17)31-14-21-24-15(13-32-21)11-26-9-2-1-3-10-26/h4-6,13,18H,1-3,7-12,14H2,(H,25,28,29)
InChIKeyADYCFFNMHFXBNT-UHFFFAOYSA-N
XLogP3.18
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175080643
3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665269
3-[7-[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163822328
3-[3-oxo-7-[[4-(2-tricyclo[3.3.1.03,7]nonanyloxymethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166817788
3-[7-[[2-(1-adamantyloxymethyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157023605
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methyl]methanesulfonamide
CID 157023578
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[[5-[(cyclopentylamino)methyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689468
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689912) is 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4nc(CN5CCCCC5)cs4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ADYCFFNMHFXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-20-8-7-18(22(29)25-20)27-12-17-16(23(27)30)5-4-6-19(17)31-14-21-24-15(13-32-21)11-26-9-2-1-3-10-26/h4-6,13,18H,1-3,7-12,14H2,(H,25,28,29).
What are the key properties of 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 470.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).