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

C23H18F3N5O2S — CID 46321156

IUPAC2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H18F3N5O2S/c24-23(25,26)17-9-5-4-8-16(17)21(33)30-12-10-29(11-13-30)18-14-19(32)31-22(27-18)34-20(28-31)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyCARVYUOASJUHGC-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.80
Rot. Bonds3

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

2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321156) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321156
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C23H18F3N5O2S/c24-23(25,26)17-9-5-4-8-16(17)21(33)30-12-10-29(11-13-30)18-14-19(32)31-22(27-18)34-20(28-31)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyCARVYUOASJUHGC-UHFFFAOYSA-N
XLogP3.80
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321156) is 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CARVYUOASJUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c24-23(25,26)17-9-5-4-8-16(17)21(33)30-12-10-29(11-13-30)18-14-19(32)31-22(27-18)34-20(28-31)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 485.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).