5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione

C21H27N5O5S — CID 68686521

About 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione

5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione (PubChem CID 68686521) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione
• PubChem CID: 68686521
• Molecular Formula: C21H27N5O5S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.17
• IUPAC Name: 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione
• SMILES: CN(C)CCNC1=CC(=O)c2sc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)nc2C1=O
• InChI: InChI=1S/C21H27N5O5S/c1-24(2)6-5-22-13-12-14(27)18-16(17(13)28)23-19(32-18)21(30)26-9-7-25(8-10-26)20(29)15-4-3-11-31-15/h12,15,22H,3-11H2,1-2H3
• InChIKey: IBGFPUJAFOYXDU-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione?

The IUPAC name of 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione (CID 68686521) is 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione.

What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione?

The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione is CN(C)CCNC1=CC(=O)c2sc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)nc2C1=O.

What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione?

The InChIKey is IBGFPUJAFOYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-24(2)6-5-22-13-12-14(27)18-16(17(13)28)23-19(32-18)21(30)26-9-7-25(8-10-26)20(29)15-4-3-11-31-15/h12,15,22H,3-11H2,1-2H3.

What are the key properties of 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione?

5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione has a molecular weight of 461.54 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethylamino]-2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 68686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).