3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C19H25N3O2S — CID 176674069

IUPAC3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CC4CCNCC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C19H25N3O2S/c23-17-4-3-16(18(24)21-17)22-11-14-10-13(1-2-15(14)19(22)25)9-12-5-7-20-8-6-12/h1-2,10,12,16,19-20,25H,3-9,11H2,(H,21,23,24)
InChIKeyOUBHMDUWFMQUOH-UHFFFAOYSA-N
MW359.50 g/mol
LogP1.78
Rot. Bonds3

About 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674069) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674069
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CC4CCNCC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C19H25N3O2S/c23-17-4-3-16(18(24)21-17)22-11-14-10-13(1-2-15(14)19(22)25)9-12-5-7-20-8-6-12/h1-2,10,12,16,19-20,25H,3-9,11H2,(H,21,23,24)
InChIKeyOUBHMDUWFMQUOH-UHFFFAOYSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
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-[5-(2-iodoethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674251
3-[5-(2-chloroethoxy)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674228
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-[5-[(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674735
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-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
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-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
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-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674642
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-piperidin-4-ylurea
CID 143987096
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674069) is 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CC4CCNCC4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OUBHMDUWFMQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c23-17-4-3-16(18(24)21-17)22-11-14-10-13(1-2-15(14)19(22)25)9-12-5-7-20-8-6-12/h1-2,10,12,16,19-20,25H,3-9,11H2,(H,21,23,24).
What are the key properties of 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 359.50 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).