3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N4O3S — CID 167725252

IUPAC3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1cccs1
InChIInChI=1S/C22H26N4O3S/c1-23-10-9-16(18-6-3-11-30-18)24-12-14-4-2-5-15-13-26(22(29)20(14)15)17-7-8-19(27)25-21(17)28/h2-6,11,16-17,23-24H,7-10,12-13H2,1H3,(H,25,27,28)/t16-,17?/m1/s1
InChIKeyNBXOSWQMDWNUEI-TZHYSIJRSA-N
MW426.54 g/mol
LogP1.95
Rot. Bonds8

About 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167725252) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167725252
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1cccs1
InChIInChI=1S/C22H26N4O3S/c1-23-10-9-16(18-6-3-11-30-18)24-12-14-4-2-5-15-13-26(22(29)20(14)15)17-7-8-19(27)25-21(17)28/h2-6,11,16-17,23-24H,7-10,12-13H2,1H3,(H,25,27,28)/t16-,17?/m1/s1
InChIKeyNBXOSWQMDWNUEI-TZHYSIJRSA-N
XLogP1.95
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione
CID 167716289
3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[[(2R)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721688
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742262
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[4-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755
3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734234
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736092
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167725252) is 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1cccs1.
What is the InChIKey of 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NBXOSWQMDWNUEI-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-23-10-9-16(18-6-3-11-30-18)24-12-14-4-2-5-15-13-26(22(29)20(14)15)17-7-8-19(27)25-21(17)28/h2-6,11,16-17,23-24H,7-10,12-13H2,1H3,(H,25,27,28)/t16-,17?/m1/s1.
What are the key properties of 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167725252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).