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

C23H20FN5O2S — CID 22581005

IUPAC7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H20FN5O2S/c24-19-9-5-4-8-18(19)22(31)28-12-10-27(11-13-28)15-17-14-20(30)29-23(25-17)32-21(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyMUQADIVJIUFSIT-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.92
Rot. Bonds4

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

7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 22581005) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID22581005
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H20FN5O2S/c24-19-9-5-4-8-18(19)22(31)28-12-10-27(11-13-28)15-17-14-20(30)29-23(25-17)32-21(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyMUQADIVJIUFSIT-UHFFFAOYSA-N
XLogP2.92
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 22581005) is 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MUQADIVJIUFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c24-19-9-5-4-8-18(19)22(31)28-12-10-27(11-13-28)15-17-14-20(30)29-23(25-17)32-21(26-29)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 449.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 22581005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).