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

C24H22FN5O3S — CID 46321178

IUPAC7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4F)CC3)nc2s1
InChIInChI=1S/C24H22FN5O3S/c1-16-6-2-3-7-17(16)23-27-30-21(31)14-20(26-24(30)34-23)28-10-12-29(13-11-28)22(32)15-33-19-9-5-4-8-18(19)25/h2-9,14H,10-13,15H2,1H3
InChIKeyWQXLDCXUXWBDII-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.99
Rot. Bonds5

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

7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321178) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321178
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4F)CC3)nc2s1
InChIInChI=1S/C24H22FN5O3S/c1-16-6-2-3-7-17(16)23-27-30-21(31)14-20(26-24(30)34-23)28-10-12-29(13-11-28)22(32)15-33-19-9-5-4-8-18(19)25/h2-9,14H,10-13,15H2,1H3
InChIKeyWQXLDCXUXWBDII-UHFFFAOYSA-N
XLogP2.99
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321140
7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321190
N-(3-methoxyphenyl)-4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
CID 46321037
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
2-(2-fluorophenoxy)-1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethanone
CID 126855116
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-fluorophenyl)-7-[[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802908
4-[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 46321039
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802969

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321178) is 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4F)CC3)nc2s1.
What is the InChIKey of 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WQXLDCXUXWBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-16-6-2-3-7-17(16)23-27-30-21(31)14-20(26-24(30)34-23)28-10-12-29(13-11-28)22(32)15-33-19-9-5-4-8-18(19)25/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 479.54 g/mol, XLogP of 2.99, 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-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).