7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H20FN5O2S — CID 46321223

IUPAC7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)cc5)CC4)nc3s2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-15-2-4-16(5-3-15)21-26-29-20(30)14-19(25-23(29)32-21)27-10-12-28(13-11-27)22(31)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3
InChIKeyLBNPWNDLFBLMOT-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.23
Rot. Bonds3

About 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321223) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321223
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)cc5)CC4)nc3s2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-15-2-4-16(5-3-15)21-26-29-20(30)14-19(25-23(29)32-21)27-10-12-28(13-11-27)22(31)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3
InChIKeyLBNPWNDLFBLMOT-UHFFFAOYSA-N
XLogP3.23
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778007
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321186
7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321190
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 2889942
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802913
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321178
2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803204

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321223) is 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)cc5)CC4)nc3s2)cc1.
What is the InChIKey of 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LBNPWNDLFBLMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-15-2-4-16(5-3-15)21-26-29-20(30)14-19(25-23(29)32-21)27-10-12-28(13-11-27)22(31)17-6-8-18(24)9-7-17/h2-9,14H,10-13H2,1H3.
What are the key properties of 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 449.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).