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

C25H28FN3O2S — CID 176674371

IUPAC3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(c5ccccc5F)CC4)cccc3C2S)C(=O)N1
InChIInChI=1S/C25H28FN3O2S/c26-21-7-2-1-5-18(21)16-10-12-28(13-11-16)14-17-4-3-6-19-20(17)15-29(25(19)32)22-8-9-23(30)27-24(22)31/h1-7,16,22,25,32H,8-15H2,(H,27,30,31)
InChIKeyBFAVQAGATBYBQO-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.75
Rot. Bonds4

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

3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674371) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674371
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCC(c5ccccc5F)CC4)cccc3C2S)C(=O)N1
InChIInChI=1S/C25H28FN3O2S/c26-21-7-2-1-5-18(21)16-10-12-28(13-11-16)14-17-4-3-6-19-20(17)15-29(25(19)32)22-8-9-23(30)27-24(22)31/h1-7,16,22,25,32H,8-15H2,(H,27,30,31)
InChIKeyBFAVQAGATBYBQO-UHFFFAOYSA-N
XLogP3.75
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674391
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
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-(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
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-[(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-(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-[[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-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674509
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-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674576

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674371) is 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCC(c5ccccc5F)CC4)cccc3C2S)C(=O)N1.
What is the InChIKey of 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BFAVQAGATBYBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c26-21-7-2-1-5-18(21)16-10-12-28(13-11-16)14-17-4-3-6-19-20(17)15-29(25(19)32)22-8-9-23(30)27-24(22)31/h1-7,16,22,25,32H,8-15H2,(H,27,30,31).
What are the key properties of 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).