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

C24H22N4O3S2 — CID 175080643

IUPAC3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4nc(CN5C=CC=CC=C5)cs4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H22N4O3S2/c29-21-9-8-19(23(30)26-21)28-13-18-17(24(28)31)6-5-7-20(18)32-15-22-25-16(14-33-22)12-27-10-3-1-2-4-11-27/h1-7,10-11,14,19H,8-9,12-13,15H2,(H,26,29,30)
InChIKeyQELWDOCICYUSEZ-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.60
Rot. Bonds6

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

3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175080643) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175080643
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4nc(CN5C=CC=CC=C5)cs4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H22N4O3S2/c29-21-9-8-19(23(30)26-21)28-13-18-17(24(28)31)6-5-7-20(18)32-15-22-25-16(14-33-22)12-27-10-3-1-2-4-11-27/h1-7,10-11,14,19H,8-9,12-13,15H2,(H,26,29,30)
InChIKeyQELWDOCICYUSEZ-UHFFFAOYSA-N
XLogP3.60
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.60
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-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689912
3-[7-[[4-[(cyclohexylmethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665269
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-[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163822328
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689783
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-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175080643) is 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4nc(CN5C=CC=CC=C5)cs4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QELWDOCICYUSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c29-21-9-8-19(23(30)26-21)28-13-18-17(24(28)31)6-5-7-20(18)32-15-22-25-16(14-33-22)12-27-10-3-1-2-4-11-27/h1-7,10-11,14,19H,8-9,12-13,15H2,(H,26,29,30).
What are the key properties of 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 478.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(azepin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175080643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).