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

C22H17ClFN5O2S — CID 50778006

IUPAC7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C22H17ClFN5O2S/c23-16-12-15(6-7-17(16)24)21(31)28-10-8-27(9-11-28)18-13-19(30)29-22(25-18)32-20(26-29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyCLTWNYRYHZQNAM-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.57
Rot. Bonds3

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

7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50778006) has the molecular formula C22H17ClFN5O2S and a molecular weight of 469.93 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50778006
Molecular FormulaC22H17ClFN5O2S
Molecular Weight469.93 g/mol
Exact Mass469.08
IUPAC Name7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C22H17ClFN5O2S/c23-16-12-15(6-7-17(16)24)21(31)28-10-8-27(9-11-28)18-13-19(30)29-22(25-18)32-20(26-29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyCLTWNYRYHZQNAM-UHFFFAOYSA-N
XLogP3.57
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50778006) is 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CLTWNYRYHZQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2S/c23-16-12-15(6-7-17(16)24)21(31)28-10-8-27(9-11-28)18-13-19(30)29-22(25-18)32-20(26-29)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 469.93 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50778006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).