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

C16H21N3O2S — CID 176674024

IUPAC3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESNCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2S
InChIInChI=1S/C16H21N3O2S/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21/h1,3,5,13,16,22H,2,4,6-9,17H2,(H,18,20,21)
InChIKeyVZERODWTVUNECU-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.13
Rot. Bonds4

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

3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674024) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674024
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESNCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2S
InChIInChI=1S/C16H21N3O2S/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21/h1,3,5,13,16,22H,2,4,6-9,17H2,(H,18,20,21)
InChIKeyVZERODWTVUNECU-UHFFFAOYSA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.13
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-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099
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-fluorophenyl)piperidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674371
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-(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-[[8-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674464
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-(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-[[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-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674475
3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674576
3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674523

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674024) is 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is NCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2S.
What is the InChIKey of 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VZERODWTVUNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21/h1,3,5,13,16,22H,2,4,6-9,17H2,(H,18,20,21).
What are the key properties of 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 319.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).