2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H26FN5O3S2 — CID 46322257

IUPAC2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1
InChIInChI=1S/C25H26FN5O3S2/c1-17(2)18-6-8-22(9-7-18)36(33,34)30-12-10-29(11-13-30)16-21-15-23(32)31-25(27-21)35-24(28-31)19-4-3-5-20(26)14-19/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyWEXUQWWZTJDUQM-UHFFFAOYSA-N
MW527.65 g/mol
LogP3.59
Rot. Bonds6

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

2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46322257) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46322257
Molecular FormulaC25H26FN5O3S2
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1
InChIInChI=1S/C25H26FN5O3S2/c1-17(2)18-6-8-22(9-7-18)36(33,34)30-12-10-29(11-13-30)16-21-15-23(32)31-25(27-21)35-24(28-31)19-4-3-5-20(26)14-19/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyWEXUQWWZTJDUQM-UHFFFAOYSA-N
XLogP3.59
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803204
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
2-(3-methoxyphenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802830
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-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55831151
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322148
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254707
3-(3-fluorophenyl)-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 46389172
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 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) is 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WEXUQWWZTJDUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-17(2)18-6-8-22(9-7-18)36(33,34)30-12-10-29(11-13-30)16-21-15-23(32)31-25(27-21)35-24(28-31)19-4-3-5-20(26)14-19/h3-9,14-15,17H,10-13,16H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 527.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).