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

C25H25N5O4S — CID 46321190

IUPAC7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-5-7-20(16)23-27-30-22(31)15-21(26-25(30)35-23)28-8-10-29(11-9-28)24(32)17-12-18(33-2)14-19(13-17)34-3/h4-7,12-15H,8-11H2,1-3H3
InChIKeyHDMPANBDSWSWDK-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.11
Rot. Bonds5

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

7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321190) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321190
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-5-7-20(16)23-27-30-22(31)15-21(26-25(30)35-23)28-8-10-29(11-9-28)24(32)17-12-18(33-2)14-19(13-17)34-3/h4-7,12-15H,8-11H2,1-3H3
InChIKeyHDMPANBDSWSWDK-UHFFFAOYSA-N
XLogP3.11
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
7-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778007
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321178
7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 46321039
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223
7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802842
(3,5-dimethoxyphenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122340967
7-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802811
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 7292437

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321190) is 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cc(OC)cc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1.
What is the InChIKey of 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HDMPANBDSWSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-6-4-5-7-20(16)23-27-30-22(31)15-21(26-25(30)35-23)28-8-10-29(11-9-28)24(32)17-12-18(33-2)14-19(13-17)34-3/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 491.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).