3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one

C27H23F3N4O2S — CID 4163351

About 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4163351) has the molecular formula C27H23F3N4O2S and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
• PubChem CID: 4163351
• Molecular Formula: C27H23F3N4O2S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.15
• IUPAC Name: 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
• SMILES: O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H23F3N4O2S/c28-27(29,30)19-4-3-5-21(17-19)32-12-14-33(15-13-32)24(35)16-18-8-10-20(11-9-18)34-25(36)22-6-1-2-7-23(22)31-26(34)37/h1-11,17H,12-16H2,(H,31,37)
• InChIKey: XDBUNXOVXQBCSF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 61.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?

The IUPAC name of 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4163351) is 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

What is the SMILES notation for 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?

The canonical SMILES for 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?

The InChIKey is XDBUNXOVXQBCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2S/c28-27(29,30)19-4-3-5-21(17-19)32-12-14-33(15-13-32)24(35)16-18-8-10-20(11-9-18)34-25(36)22-6-1-2-7-23(22)31-26(34)37/h1-11,17H,12-16H2,(H,31,37).

What are the key properties of 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?

3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 524.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4163351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).