3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C24H27FN4O2S — CID 176674763

IUPAC3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(c5cccc(F)c5)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C24H27FN4O2S/c25-18-2-1-3-19(13-18)28-10-8-27(9-11-28)14-16-4-5-20-17(12-16)15-29(24(20)32)21-6-7-22(30)26-23(21)31/h1-5,12-13,21,24,32H,6-11,14-15H2,(H,26,30,31)
InChIKeyTWQHKYYGFMYTGM-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.70
Rot. Bonds4

About 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674763) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674763
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(c5cccc(F)c5)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C24H27FN4O2S/c25-18-2-1-3-19(13-18)28-10-8-27(9-11-28)14-16-4-5-20-17(12-16)15-29(24(20)32)21-6-7-22(30)26-23(21)31/h1-5,12-13,21,24,32H,6-11,14-15H2,(H,26,30,31)
InChIKeyTWQHKYYGFMYTGM-UHFFFAOYSA-N
XLogP2.70
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674445
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674592
3-[1-sulfanyl-6-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674775
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-[1-sulfanyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674688
3-[6-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674393
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559
3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674680

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674763) is 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(c5cccc(F)c5)CC4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TWQHKYYGFMYTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c25-18-2-1-3-19(13-18)28-10-8-27(9-11-28)14-16-4-5-20-17(12-16)15-29(24(20)32)21-6-7-22(30)26-23(21)31/h1-5,12-13,21,24,32H,6-11,14-15H2,(H,26,30,31).
What are the key properties of 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).