2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

C27H26N4OS — CID 177349423

About 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (PubChem CID 177349423) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• PubChem CID: 177349423
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• SMILES: C=CSN1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C27H26N4OS/c1-2-33-31-16-14-30(15-17-31)19-20-8-10-22(11-9-20)26-23(21-6-4-3-5-7-21)18-24-25(29-26)12-13-28-27(24)32/h2-13,18H,1,14-17,19H2,(H,28,32)
• InChIKey: JKTNNVAVGHHQSG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The IUPAC name of 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (CID 177349423) is 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is C=CSN1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1.

What is the InChIKey of 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The InChIKey is JKTNNVAVGHHQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-2-33-31-16-14-30(15-17-31)19-20-8-10-22(11-9-20)26-23(21-6-4-3-5-7-21)18-24-25(29-26)12-13-28-27(24)32/h2-13,18H,1,14-17,19H2,(H,28,32).

What are the key properties of 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one has a molecular weight of 454.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 177349423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).