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

C22H18FN5O2S — CID 46321124

IUPAC7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C22H18FN5O2S/c23-17-9-5-4-8-16(17)21(30)27-12-10-26(11-13-27)18-14-19(29)28-22(24-18)31-20(25-28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyCRLUXPFISWFKTJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.92
Rot. Bonds3

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

7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321124) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321124
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C22H18FN5O2S/c23-17-9-5-4-8-16(17)21(30)27-12-10-26(11-13-27)18-14-19(29)28-22(24-18)31-20(25-28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyCRLUXPFISWFKTJ-UHFFFAOYSA-N
XLogP2.92
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-Cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 21920192
7-{[4-(2-bromobenzoyl)piperazin-1-yl]methyl}-2-(3-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030619
4-[3-(5-Oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide
CID 44820645
7-{[4-(2-bromobenzoyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030595
7-{[4-(4-tert-butylbenzoyl)piperazin-1-yl]methyl}-2-(2-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030652
7-{[4-(4-tert-butylbenzoyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030614
(2-fluorophenyl)-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]methanone
CID 45504277
7-{[4-(4-methylbenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030589
7-{[4-(3-bromobenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030591
7-{[4-(4-tert-butylbenzoyl)piperazin-1-yl]methyl}-2-(4-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030633
2-(2-fluorophenyl)-7-({4-[(2E)-3-phenylprop-2-enoyl]piperazin-1-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030653
7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 22581005

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321124) is 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccccc1F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CRLUXPFISWFKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-17-9-5-4-8-16(17)21(30)27-12-10-26(11-13-27)18-14-19(29)28-22(24-18)31-20(25-28)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 435.48 g/mol, XLogP of 2.92, 3 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]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).