7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H27N5O3S2 — CID 46322148

IUPAC7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C25H27N5O3S2/c1-17-8-9-19(3)22(14-17)35(32,33)29-12-10-28(11-13-29)16-20-15-23(31)30-25(26-20)34-24(27-30)21-7-5-4-6-18(21)2/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyLGAZQCIRKPSCMY-UHFFFAOYSA-N
MW509.66 g/mol
LogP3.25
Rot. Bonds5

About 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46322148) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46322148
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Name7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1
InChIInChI=1S/C25H27N5O3S2/c1-17-8-9-19(3)22(14-17)35(32,33)29-12-10-28(11-13-29)16-20-15-23(31)30-25(26-20)34-24(27-30)21-7-5-4-6-18(21)2/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyLGAZQCIRKPSCMY-UHFFFAOYSA-N
XLogP3.25
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322299
2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322207
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803044
7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802842
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-(3-chlorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802811
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321109
2-(2-methoxyphenyl)-7-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803061
2-(2-fluorophenyl)-7-[[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802908
2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322246
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8694193

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46322148) is 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1.
What is the InChIKey of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LGAZQCIRKPSCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-17-8-9-19(3)22(14-17)35(32,33)29-12-10-28(11-13-29)16-20-15-23(31)30-25(26-20)34-24(27-30)21-7-5-4-6-18(21)2/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 509.66 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46322148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).