3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C22H26N4O3S — CID 176674650

IUPAC3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(c5ccon5)CC4)cccc3C2S)C(=O)N1
InChIInChI=1S/C22H26N4O3S/c27-20-5-4-19(21(28)23-20)26-13-17-15(2-1-3-16(17)22(26)30)12-25-9-6-14(7-10-25)18-8-11-29-24-18/h1-3,8,11,14,19,22,30H,4-7,9-10,12-13H2,(H,23,27,28)
InChIKeyFCMJOQADRQBXHQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.60
Rot. Bonds4

About 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674650) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674650
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(c5ccon5)CC4)cccc3C2S)C(=O)N1
InChIInChI=1S/C22H26N4O3S/c27-20-5-4-19(21(28)23-20)26-13-17-15(2-1-3-16(17)22(26)30)12-25-9-6-14(7-10-25)18-8-11-29-24-18/h1-3,8,11,14,19,22,30H,4-7,9-10,12-13H2,(H,23,27,28)
InChIKeyFCMJOQADRQBXHQ-UHFFFAOYSA-N
XLogP2.60
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674371
3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674391
3-[4-[[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674475
3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674523
3-[4-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674614
3-[4-[[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674509
3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674442
3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674782
3-[4-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674862
3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674024
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099
3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674469

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674650) is 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCC(c5ccon5)CC4)cccc3C2S)C(=O)N1.
What is the InChIKey of 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FCMJOQADRQBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-20-5-4-19(21(28)23-20)26-13-17-15(2-1-3-16(17)22(26)30)12-25-9-6-14(7-10-25)18-8-11-29-24-18/h1-3,8,11,14,19,22,30H,4-7,9-10,12-13H2,(H,23,27,28).
What are the key properties of 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1,2-oxazol-3-yl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).