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

C23H19ClFN5O2S — CID 50802848

IUPAC2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1
InChIInChI=1S/C23H19ClFN5O2S/c24-17-5-1-3-15(11-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-7-9-29(10-8-28)22(32)16-4-2-6-18(25)12-16/h1-6,11-13H,7-10,14H2
InChIKeyYOYFPSLPKJKVEI-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.57
Rot. Bonds4

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

2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802848) has the molecular formula C23H19ClFN5O2S and a molecular weight of 483.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802848
Molecular FormulaC23H19ClFN5O2S
Molecular Weight483.96 g/mol
Exact Mass483.09
IUPAC Name2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1
InChIInChI=1S/C23H19ClFN5O2S/c24-17-5-1-3-15(11-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-7-9-29(10-8-28)22(32)16-4-2-6-18(25)12-16/h1-6,11-13H,7-10,14H2
InChIKeyYOYFPSLPKJKVEI-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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Related Compounds

7-{[4-(4-tert-butylbenzoyl)piperazin-1-yl]methyl}-2-(2-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030652
7-{[4-(4-methylbenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030589
7-{[4-(4-tert-butylbenzoyl)piperazin-1-yl]methyl}-2-(4-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030633
2-(2-chlorophenyl)-7-({4-[(2E)-3-phenylprop-2-enoyl]piperazin-1-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030648
7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 22581005
7-[[4-(4-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920644
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321117
7-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321124
7-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321150
7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321191
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778006

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802848) is 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1cccc(F)c1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YOYFPSLPKJKVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2S/c24-17-5-1-3-15(11-17)21-27-30-20(31)13-19(26-23(30)33-21)14-28-7-9-29(10-8-28)22(32)16-4-2-6-18(25)12-16/h1-6,11-13H,7-10,14H2.
What are the key properties of 2-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(3-chlorophenyl)-7-[[4-(3-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-(3-chlorophenyl)-7-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).