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

C23H19ClFN5O2S — CID 46321221

IUPAC7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)c1
InChIInChI=1S/C23H19ClFN5O2S/c1-14-3-2-4-15(11-14)21-27-30-20(31)13-19(26-23(30)33-21)28-7-9-29(10-8-28)22(32)16-5-6-18(25)17(24)12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyAAXRJLTZVUTHFP-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.88
Rot. Bonds3

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

7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321221) has the molecular formula C23H19ClFN5O2S and a molecular weight of 483.96 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321221
Molecular FormulaC23H19ClFN5O2S
Molecular Weight483.96 g/mol
Exact Mass483.09
IUPAC Name7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)c1
InChIInChI=1S/C23H19ClFN5O2S/c1-14-3-2-4-15(11-14)21-27-30-20(31)13-19(26-23(30)33-21)28-7-9-29(10-8-28)22(32)16-5-6-18(25)17(24)12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyAAXRJLTZVUTHFP-UHFFFAOYSA-N
XLogP3.88
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321221) is 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[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-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)c1.
What is the InChIKey of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AAXRJLTZVUTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2S/c1-14-3-2-4-15(11-14)21-27-30-20(31)13-19(26-23(30)33-21)28-7-9-29(10-8-28)22(32)16-5-6-18(25)17(24)12-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 483.96 g/mol, XLogP of 3.88, 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-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).