2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione

C22H24N4O4S — CID 167716289

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione
SMILESCNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccs1
InChIInChI=1S/C22H24N4O4S/c1-23-10-9-15(17-6-3-11-31-17)24-12-13-4-2-5-14-19(13)22(30)26(21(14)29)16-7-8-18(27)25-20(16)28/h2-6,11,15-16,23-24H,7-10,12H2,1H3,(H,25,27,28)/t15-,16?/m1/s1
InChIKeyKVSLWHWMJPOGRX-AAFJCEBUSA-N
MW440.53 g/mol
LogP1.59
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione (PubChem CID 167716289) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione
PubChem CID167716289
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione
SMILESCNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccs1
InChIInChI=1S/C22H24N4O4S/c1-23-10-9-15(17-6-3-11-31-17)24-12-13-4-2-5-14-19(13)22(30)26(21(14)29)16-7-8-18(27)25-20(16)28/h2-6,11,15-16,23-24H,7-10,12H2,1H3,(H,25,27,28)/t15-,16?/m1/s1
InChIKeyKVSLWHWMJPOGRX-AAFJCEBUSA-N
XLogP1.59
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725252
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(methylamino)-3-phenylpropan-2-yl]amino]methyl]isoindole-1,3-dione
CID 167723133
4-[(1-aminohexan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723768
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-(methylamino)ethoxy]propyl]isoindole-1,3-dione
CID 138694083
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[(2R)-pyrrolidin-2-yl]ethylamino]methyl]isoindole-1,3-dione
CID 167734548
4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741064
4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716843
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propan-2-yl N-methylcarbamate
CID 175085961
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione (CID 167716289) is 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione is CNCC[C@@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccs1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione?
The InChIKey is KVSLWHWMJPOGRX-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-23-10-9-15(17-6-3-11-31-17)24-12-13-4-2-5-14-19(13)22(30)26(21(14)29)16-7-8-18(27)25-20(16)28/h2-6,11,15-16,23-24H,7-10,12H2,1H3,(H,25,27,28)/t15-,16?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione has a molecular weight of 440.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[[(1R)-3-(methylamino)-1-thiophen-2-ylpropyl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167716289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).