4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O5S — CID 177098397

IUPAC4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(C(=O)CCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H26N4O5S/c23-13-8-10-25(11-9-13)18(28)5-2-12-32-16-4-1-3-14-19(16)22(31)26(21(14)30)15-6-7-17(27)24-20(15)29/h1,3-4,13,15H,2,5-12,23H2,(H,24,27,29)
InChIKeyLSVCEJIMSLEYTA-UHFFFAOYSA-N
MW458.54 g/mol
LogP0.91
Rot. Bonds6

About 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177098397) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177098397
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(C(=O)CCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H26N4O5S/c23-13-8-10-25(11-9-13)18(28)5-2-12-32-16-4-1-3-14-19(16)22(31)26(21(14)30)15-6-7-17(27)24-20(15)29/h1,3-4,13,15H,2,5-12,23H2,(H,24,27,29)
InChIKeyLSVCEJIMSLEYTA-UHFFFAOYSA-N
XLogP0.91
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
CID 164762955
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
CID 175716595
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
CID 151932703
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
4-[3-[2-(4-aminopiperidin-1-yl)-2-oxoethoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462623
4-(4-aminopiperidin-1-yl)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 156865627
4-[[(2R)-2-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]morpholin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462637
7-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166472872
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
N-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
CID 170396123

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177098397) is 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1CCN(C(=O)CCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LSVCEJIMSLEYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c23-13-8-10-25(11-9-13)18(28)5-2-12-32-16-4-1-3-14-19(16)22(31)26(21(14)30)15-6-7-17(27)24-20(15)29/h1,3-4,13,15H,2,5-12,23H2,(H,24,27,29).
What are the key properties of 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 458.54 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).