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

C24H23N5O3S — CID 50778007

IUPAC7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1
InChIInChI=1S/C24H23N5O3S/c1-16-4-3-5-18(14-16)22-26-29-21(30)15-20(25-24(29)33-22)27-10-12-28(13-11-27)23(31)17-6-8-19(32-2)9-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyMUNBXQHYHIYWIU-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.10
Rot. Bonds4

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

7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50778007) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50778007
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1
InChIInChI=1S/C24H23N5O3S/c1-16-4-3-5-18(14-16)22-26-29-21(30)15-20(25-24(29)33-22)27-10-12-28(13-11-27)23(31)17-6-8-19(32-2)9-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyMUNBXQHYHIYWIU-UHFFFAOYSA-N
XLogP3.10
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223
7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321190
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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321109
2-(3-methoxyphenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802830
(4-methoxyphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342217
7-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46321037
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50778007) is 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MUNBXQHYHIYWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-16-4-3-5-18(14-16)22-26-29-21(30)15-20(25-24(29)33-22)27-10-12-28(13-11-27)23(31)17-6-8-19(32-2)9-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 461.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50778007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).