ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C25H33N4OPS — CID 144885392

About ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 144885392) has the molecular formula C25H33N4OPS and a molecular weight of 468.61 g/mol. Its IUPAC name is ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

• Compound Name: ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
• PubChem CID: 144885392
• Molecular Formula: C25H33N4OPS
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.21
• IUPAC Name: ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
• SMILES: CC.CCCN1CCN(C2=CN3C(=O)C=C(c4ccc5sc(C)nc5c4)PC3C=C2)CC1
• InChI: InChI=1S/C23H27N4OPS.C2H6/c1-3-8-25-9-11-26(12-10-25)18-5-7-23-27(15-18)22(28)14-20(29-23)17-4-6-21-19(13-17)24-16(2)30-21;1-2/h4-7,13-15,23,29H,3,8-12H2,1-2H3;1-2H3
• InChIKey: CIAFAVMUYCMRPT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 39.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The IUPAC name of ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 144885392) is ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

What is the SMILES notation for ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The canonical SMILES for ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is CC.CCCN1CCN(C2=CN3C(=O)C=C(c4ccc5sc(C)nc5c4)PC3C=C2)CC1.

What is the InChIKey of ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

The InChIKey is CIAFAVMUYCMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4OPS.C2H6/c1-3-8-25-9-11-26(12-10-25)18-5-7-23-27(15-18)22(28)14-20(29-23)17-4-6-21-19(13-17)24-16(2)30-21;1-2/h4-7,13-15,23,29H,3,8-12H2,1-2H3;1-2H3.

What are the key properties of ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?

ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 468.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(2-methyl-1,3-benzothiazol-5-yl)-7-(4-propylpiperazin-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 144885392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).