2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H24FN5O2S — CID 50803202

IUPAC2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C25H24FN5O2S/c26-21-9-5-4-8-20(21)24-28-31-23(33)16-19(27-25(31)34-24)17-29-12-14-30(15-13-29)22(32)11-10-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyJQGMHUXRVJISKB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.23
Rot. Bonds6

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

2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803202) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803202
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C25H24FN5O2S/c26-21-9-5-4-8-20(21)24-28-31-23(33)16-19(27-25(31)34-24)17-29-12-14-30(15-13-29)22(32)11-10-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyJQGMHUXRVJISKB-UHFFFAOYSA-N
XLogP3.23
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803202) is 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(CCc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JQGMHUXRVJISKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c26-21-9-5-4-8-20(21)24-28-31-23(33)16-19(27-25(31)34-24)17-29-12-14-30(15-13-29)22(32)11-10-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2.
What are the key properties of 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 477.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).