4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C17H16N6O4S — CID 167739341

IUPAC4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1nsc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C17H16N6O4S/c18-6-11-20-17(28-22-11)19-7-8-2-1-3-9-13(8)16(27)23(15(9)26)10-4-5-12(24)21-14(10)25/h1-3,10H,4-7,18H2,(H,19,20,22)(H,21,24,25)
InChIKeyOLCQKIZONDPYFH-UHFFFAOYSA-N
MW400.42 g/mol
LogP0.01
Rot. Bonds5

About 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167739341) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167739341
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1nsc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C17H16N6O4S/c18-6-11-20-17(28-22-11)19-7-8-2-1-3-9-13(8)16(27)23(15(9)26)10-4-5-12(24)21-14(10)25/h1-3,10H,4-7,18H2,(H,19,20,22)(H,21,24,25)
InChIKeyOLCQKIZONDPYFH-UHFFFAOYSA-N
XLogP0.01
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
3-(aminomethyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-hydroxybenzamide
CID 169049479
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(methylaminomethyl)-6-oxo-1H-pyrimidin-2-yl]amino]methyl]isoindole-1,3-dione
CID 167723637
4-[[(5-amino-1-methylpyrazol-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739086
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167722892
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742268
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741064

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167739341) is 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCc1nsc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OLCQKIZONDPYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c18-6-11-20-17(28-22-11)19-7-8-2-1-3-9-13(8)16(27)23(15(9)26)10-4-5-12(24)21-14(10)25/h1-3,10H,4-7,18H2,(H,19,20,22)(H,21,24,25).
What are the key properties of 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 400.42 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(aminomethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).