1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

C25H21FN6OS2 — CID 71906915

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccsc3)nn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H21FN6OS2/c26-19-6-2-4-8-21(19)30-10-12-31(13-11-30)22(33)16-35-25-27-20-7-3-1-5-18(20)24-28-23(29-32(24)25)17-9-14-34-15-17/h1-9,14-15H,10-13,16H2
InChIKeyJECIBDFRFLWSBQ-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.59
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (PubChem CID 71906915) has the molecular formula C25H21FN6OS2 and a molecular weight of 504.62 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
PubChem CID71906915
Molecular FormulaC25H21FN6OS2
Molecular Weight504.62 g/mol
Exact Mass504.12
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccsc3)nn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H21FN6OS2/c26-19-6-2-4-8-21(19)30-10-12-31(13-11-30)22(33)16-35-25-27-20-7-3-1-5-18(20)24-28-23(29-32(24)25)17-9-14-34-15-17/h1-9,14-15H,10-13,16H2
InChIKeyJECIBDFRFLWSBQ-UHFFFAOYSA-N
XLogP4.59
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (CID 71906915) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is O=C(CSc1nc2ccccc2c2nc(-c3ccsc3)nn12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The InChIKey is JECIBDFRFLWSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS2/c26-19-6-2-4-8-21(19)30-10-12-31(13-11-30)22(33)16-35-25-27-20-7-3-1-5-18(20)24-28-23(29-32(24)25)17-9-14-34-15-17/h1-9,14-15H,10-13,16H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone has a molecular weight of 504.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 71906915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).