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

C23H20F3N5O2S — CID 5059706

IUPAC2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)14-4-3-5-15(12-14)29-8-10-30(11-9-29)19(32)13-18-21(33)31-20(27-18)16-6-1-2-7-17(16)28-22(31)34/h1-7,12,18,27H,8-11,13H2
InChIKeyRAWMAQRAKYUQQF-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.96
Rot. Bonds3

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

2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 5059706) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID5059706
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)14-4-3-5-15(12-14)29-8-10-30(11-9-29)19(32)13-18-21(33)31-20(27-18)16-6-1-2-7-17(16)28-22(31)34/h1-7,12,18,27H,8-11,13H2
InChIKeyRAWMAQRAKYUQQF-UHFFFAOYSA-N
XLogP3.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)-N-phenylpiperazine-1-carboxamide
CID 2969879
2-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 135559168
2-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-5-thioxo-5,6-dihydroimidazo[1,2-c]quinazolin-3(2H)-one
CID 4068868
2-[5-Oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
CID 3383765
N-benzyl-2-{3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}acetamide
CID 3568636
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one
CID 4318997
2-[3-(4-fluorobenzyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide
CID 2892439
2-(3-(4-(2-fluorophenyl)piperazin-1-yl)-3-oxopropyl)-5-thioxo-5,6-dihydroimidazo[1,2-c]quinazolin-3(2H)-one
CID 3338439
2-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one
CID 3603332
N-[(4-fluorophenyl)methyl]-2-{3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}acetamide
CID 4068867
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-3-(3-oxo-5-thioxo-2,3,5,6-tetrahydroimidazo[1,2-c]quinazolin-2-yl)propanamide
CID 4343853
N-ethyl-3-oxo-2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)piperazine-1-carboxamide
CID 16488319

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 5059706) is 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is RAWMAQRAKYUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c24-23(25,26)14-4-3-5-15(12-14)29-8-10-30(11-9-29)19(32)13-18-21(33)31-20(27-18)16-6-1-2-7-17(16)28-22(31)34/h1-7,12,18,27H,8-11,13H2.
What are the key properties of 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 487.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 5059706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).