7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H20FN5O2S — CID 50802855

IUPAC7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C23H20FN5O2S/c24-18-8-6-16(7-9-18)21-26-29-20(30)14-19(25-23(29)32-21)15-27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyKOGPUVDEVABGMQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.92
Rot. Bonds4

About 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802855) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802855
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C23H20FN5O2S/c24-18-8-6-16(7-9-18)21-26-29-20(30)14-19(25-23(29)32-21)15-27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyKOGPUVDEVABGMQ-UHFFFAOYSA-N
XLogP2.92
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802855) is 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1.
What is the InChIKey of 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KOGPUVDEVABGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c24-18-8-6-16(7-9-18)21-26-29-20(30)14-19(25-23(29)32-21)15-27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2.
What are the key properties of 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 449.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzoylpiperazin-1-yl)methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).