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

C23H19F2N5O2S — CID 50802827

IUPAC7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C23H19F2N5O2S/c24-17-6-4-15(5-7-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-8-10-29(11-9-28)22(32)16-2-1-3-18(25)12-16/h1-7,12-13H,8-11,14H2
InChIKeyMUYFHYUCQKBPTK-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.05
Rot. Bonds4

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

7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802827) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802827
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C23H19F2N5O2S/c24-17-6-4-15(5-7-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-8-10-29(11-9-28)22(32)16-2-1-3-18(25)12-16/h1-7,12-13H,8-11,14H2
InChIKeyMUYFHYUCQKBPTK-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

[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
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
2-phenyl-7-({4-[(2E)-3-phenylprop-2-enoyl]piperazin-1-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030593
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-[4-(Trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42893110

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802827) is 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1.
What is the InChIKey of 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MUYFHYUCQKBPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c24-17-6-4-15(5-7-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-8-10-29(11-9-28)22(32)16-2-1-3-18(25)12-16/h1-7,12-13H,8-11,14H2.
What are the key properties of 7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-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-(3-fluorobenzoyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).