(2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C24H22F3N5O2S — CID 137182178

About (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 137182178) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• PubChem CID: 137182178
• Molecular Formula: C24H22F3N5O2S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.14
• IUPAC Name: (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• SMILES: O=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H22F3N5O2S/c25-24(26,27)15-4-3-5-16(14-15)30-10-12-31(13-11-30)20(33)9-8-19-22(34)32-21(28-19)17-6-1-2-7-18(17)29-23(32)35/h1-7,14,19,28H,8-13H2/t19-/m0/s1
• InChIKey: GLNHHCGCJFOTAT-IBGZPJMESA-N
• XLogP: 4.35
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The IUPAC name of (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 137182178) is (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

What is the SMILES notation for (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The InChIKey is GLNHHCGCJFOTAT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c25-24(26,27)15-4-3-5-16(14-15)30-10-12-31(13-11-30)20(33)9-8-19-22(34)32-21(28-19)17-6-1-2-7-18(17)29-23(32)35/h1-7,14,19,28H,8-13H2/t19-/m0/s1.

What are the key properties of (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

(2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 501.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 137182178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).