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

C25H26ClN5O3S2 — CID 46322207

IUPAC2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1C
InChIInChI=1S/C25H26ClN5O3S2/c1-16-12-18(3)22(13-17(16)2)36(33,34)30-10-8-29(9-11-30)15-21-14-23(32)31-25(27-21)35-24(28-31)19-4-6-20(26)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyQQXRKZRQMQUORX-UHFFFAOYSA-N
MW544.10 g/mol
LogP3.90
Rot. Bonds5

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

2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46322207) has the molecular formula C25H26ClN5O3S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46322207
Molecular FormulaC25H26ClN5O3S2
Molecular Weight544.10 g/mol
Exact Mass543.12
IUPAC Name2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1C
InChIInChI=1S/C25H26ClN5O3S2/c1-16-12-18(3)22(13-17(16)2)36(33,34)30-10-8-29(9-11-30)15-21-14-23(32)31-25(27-21)35-24(28-31)19-4-6-20(26)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyQQXRKZRQMQUORX-UHFFFAOYSA-N
XLogP3.90
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322148
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
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322246
2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322257
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
7-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802811
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55831151

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 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) is 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1C.
What is the InChIKey of 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QQXRKZRQMQUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2/c1-16-12-18(3)22(13-17(16)2)36(33,34)30-10-8-29(9-11-30)15-21-14-23(32)31-25(27-21)35-24(28-31)19-4-6-20(26)7-5-19/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 544.10 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46322207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).