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

C23H19F2N5O2S — CID 50802851

IUPAC7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C23H19F2N5O2S/c24-18-7-3-1-5-16(18)21-27-30-20(31)13-15(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)17-6-2-4-8-19(17)25/h1-8,13H,9-12,14H2
InChIKeyZXEDNPDBQPNERT-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.05
Rot. Bonds4

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

7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802851) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802851
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C23H19F2N5O2S/c24-18-7-3-1-5-16(18)21-27-30-20(31)13-15(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)17-6-2-4-8-19(17)25/h1-8,13H,9-12,14H2
InChIKeyZXEDNPDBQPNERT-UHFFFAOYSA-N
XLogP3.05
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 21920192
CID 21920192
CID 16030619
CID 16030619
CID 16030595
CID 16030595
CID 16030652
CID 16030652
CID 16030614
CID 16030614
CID 45504277
CID 45504277
CID 16030589
CID 16030589
CID 16030591
CID 16030591
CID 16030593
CID 16030593
CID 16030633
CID 16030633
CID 16030653
CID 16030653
CID 42893110
CID 42893110

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802851) is 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1.
What is the InChIKey of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZXEDNPDBQPNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c24-18-7-3-1-5-16(18)21-27-30-20(31)13-15(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)17-6-2-4-8-19(17)25/h1-8,13H,9-12,14H2.
What are the key properties of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 467.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).