2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C25H21F3N4O2S — CID 24585534

IUPAC2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)17-5-3-6-18(15-17)31-10-12-32(13-11-31)22(33)16-35-24-19-7-1-2-8-20(19)29-23(30-24)21-9-4-14-34-21/h1-9,14-15H,10-13,16H2
InChIKeyVCRZBHRGKGKYLB-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.35
Rot. Bonds5

About 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 24585534) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID24585534
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)17-5-3-6-18(15-17)31-10-12-32(13-11-31)22(33)16-35-24-19-7-1-2-8-20(19)29-23(30-24)21-9-4-14-34-21/h1-9,14-15H,10-13,16H2
InChIKeyVCRZBHRGKGKYLB-UHFFFAOYSA-N
XLogP5.35
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 24585534) is 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is VCRZBHRGKGKYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c26-25(27,28)17-5-3-6-18(15-17)31-10-12-32(13-11-31)22(33)16-35-24-19-7-1-2-8-20(19)29-23(30-24)21-9-4-14-34-21/h1-9,14-15H,10-13,16H2.
What are the key properties of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 498.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).