3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H22N6O3S — CID 167729548

About 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729548) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167729548
• Molecular Formula: C20H22N6O3S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.15
• IUPAC Name: 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CNCc4nnc(C5CNC5)s4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22N6O3S/c27-16-4-3-15(18(28)23-16)26-10-12-5-11(1-2-14(12)20(26)29)6-21-9-17-24-25-19(30-17)13-7-22-8-13/h1-2,5,13,15,21-22H,3-4,6-10H2,(H,23,27,28)
• InChIKey: PXFALXWUKFGEOX-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729548) is 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCc4nnc(C5CNC5)s4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PXFALXWUKFGEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c27-16-4-3-15(18(28)23-16)26-10-12-5-11(1-2-14(12)20(26)29)6-21-9-17-24-25-19(30-17)13-7-22-8-13/h1-2,5,13,15,21-22H,3-4,6-10H2,(H,23,27,28).

What are the key properties of 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.50 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[5-(azetidin-3-yl)-1,3,4-thiadiazol-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).