3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C28H36ClN7O3S2 — CID 167977567

About 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 167977567) has the molecular formula C28H36ClN7O3S2 and a molecular weight of 618.23 g/mol. Its IUPAC name is 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 167977567
• Molecular Formula: C28H36ClN7O3S2
• Molecular Weight: 618.23 g/mol
• Exact Mass: 617.20
• IUPAC Name: 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: CN(C)Cc1nc(CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)Cc2csc(CN(C)C)n2)cs1.Cl
• InChI: InChI=1S/C28H35N7O3S2.ClH/c1-32(2)14-25-29-20(16-39-25)12-34(13-21-17-40-26(30-21)15-33(3)4)10-18-5-6-19-11-35(28(38)22(19)9-18)23-7-8-24(36)31-27(23)37;/h5-6,9,16-17,23H,7-8,10-15H2,1-4H3,(H,31,36,37);1H
• InChIKey: BJQJVUHPVLPTOY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.23
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 167977567) is 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is CN(C)Cc1nc(CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)Cc2csc(CN(C)C)n2)cs1.Cl.

What is the InChIKey of 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is BJQJVUHPVLPTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S2.ClH/c1-32(2)14-25-29-20(16-39-25)12-34(13-21-17-40-26(30-21)15-33(3)4)10-18-5-6-19-11-35(28(38)22(19)9-18)23-7-8-24(36)31-27(23)37;/h5-6,9,16-17,23H,7-8,10-15H2,1-4H3,(H,31,36,37);1H.

What are the key properties of 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 618.23 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[bis[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 167977567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).