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

C23H19ClFN5O2S — CID 50803109

IUPAC2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1
InChIInChI=1S/C23H19ClFN5O2S/c24-19-4-2-1-3-18(19)21-27-30-20(31)13-17(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)15-5-7-16(25)8-6-15/h1-8,13H,9-12,14H2
InChIKeyUJBGJLUNURHHBJ-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.57
Rot. Bonds4

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

2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803109) has the molecular formula C23H19ClFN5O2S and a molecular weight of 483.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803109
Molecular FormulaC23H19ClFN5O2S
Molecular Weight483.96 g/mol
Exact Mass483.09
IUPAC Name2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1
InChIInChI=1S/C23H19ClFN5O2S/c24-19-4-2-1-3-18(19)21-27-30-20(31)13-17(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)15-5-7-16(25)8-6-15/h1-8,13H,9-12,14H2
InChIKeyUJBGJLUNURHHBJ-UHFFFAOYSA-N
XLogP3.57
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803109) is 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UJBGJLUNURHHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2S/c24-19-4-2-1-3-18(19)21-27-30-20(31)13-17(26-23(30)33-21)14-28-9-11-29(12-10-28)22(32)15-5-7-16(25)8-6-15/h1-8,13H,9-12,14H2.
What are the key properties of 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 483.96 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).