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

C25H25N5O4S — CID 46321186

IUPAC7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-5-7-18(16)23-27-30-22(31)15-21(26-25(30)35-23)28-10-12-29(13-11-28)24(32)17-8-9-19(33-2)20(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyQDHORNSJDLNMFM-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.11
Rot. Bonds5

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

7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321186) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321186
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-16-6-4-5-7-18(16)23-27-30-22(31)15-21(26-25(30)35-23)28-10-12-29(13-11-28)24(32)17-8-9-19(33-2)20(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyQDHORNSJDLNMFM-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-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321190
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321178
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-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
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
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 46321039

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321186) is 7-[4-(3,4-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-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1OC.
What is the InChIKey of 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QDHORNSJDLNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-6-4-5-7-18(16)23-27-30-22(31)15-21(26-25(30)35-23)28-10-12-29(13-11-28)24(32)17-8-9-19(33-2)20(14-17)34-3/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(3,4-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-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).