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

C23H20ClN5O3S — CID 46321140

IUPAC7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H20ClN5O3S/c24-17-8-4-5-9-18(17)32-15-21(31)28-12-10-27(11-13-28)19-14-20(30)29-23(25-19)33-22(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyZEWSRZREGCOCNH-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.20
Rot. Bonds5

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

7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321140) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321140
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H20ClN5O3S/c24-17-8-4-5-9-18(17)32-15-21(31)28-12-10-27(11-13-28)19-14-20(30)29-23(25-19)33-22(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyZEWSRZREGCOCNH-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321210
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321178
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-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
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
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759695
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321140) is 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(COc1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZEWSRZREGCOCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c24-17-8-4-5-9-18(17)32-15-21(31)28-12-10-27(11-13-28)19-14-20(30)29-23(25-19)33-22(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 481.97 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).