1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C22H21F3N4OS2 — CID 1152375

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21F3N4OS2/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2
InChIKeyLCRYRUVQNLPQTO-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.66
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1152375) has the molecular formula C22H21F3N4OS2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1152375
Molecular FormulaC22H21F3N4OS2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21F3N4OS2/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2
InChIKeyLCRYRUVQNLPQTO-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207
1-(4-ethylpiperazin-4-ium-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 7462100
N-benzyl-N-methyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 17095482
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152454
1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 82018277
N-tert-butyl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152391
1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
CID 4665269
N-[(2R)-butan-2-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152387
1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 4749919
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate
CID 134201947
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1152375) is 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is LCRYRUVQNLPQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS2/c23-22(24,25)19-13-17(18-7-4-12-31-18)26-21(27-19)32-15-20(30)29-10-8-28(9-11-29)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 478.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1152375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).