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

C23H21N5O2S — CID 50777945

IUPAC7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-7-9-18(10-8-16)22(30)27-13-11-26(12-14-27)19-15-20(29)28-23(24-19)31-21(25-28)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyUHVWRTVOTVEJOG-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.09
Rot. Bonds3

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

7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50777945) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50777945
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-7-9-18(10-8-16)22(30)27-13-11-26(12-14-27)19-15-20(29)28-23(24-19)31-21(25-28)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyUHVWRTVOTVEJOG-UHFFFAOYSA-N
XLogP3.09
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

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-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778007
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-(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-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321210
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 2889942
2-(4-benzoylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 175650790
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
7-hydroxy-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135721986
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108736867

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50777945) is 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1.
What is the InChIKey of 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UHVWRTVOTVEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-16-7-9-18(10-8-16)22(30)27-13-11-26(12-14-27)19-15-20(29)28-23(24-19)31-21(25-28)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 431.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50777945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).