7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H21F2N5O3S — CID 50802969

IUPAC7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C24H21F2N5O3S/c25-16-5-7-18(8-6-16)34-15-22(33)30-11-9-29(10-12-30)14-17-13-21(32)31-24(27-17)35-23(28-31)19-3-1-2-4-20(19)26/h1-8,13H,9-12,14-15H2
InChIKeyTYVVUISSDJQVKF-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.82
Rot. Bonds6

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

7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802969) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802969
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
InChIInChI=1S/C24H21F2N5O3S/c25-16-5-7-18(8-6-16)34-15-22(33)30-11-9-29(10-12-30)14-17-13-21(32)31-24(27-17)35-23(28-31)19-3-1-2-4-20(19)26/h1-8,13H,9-12,14-15H2
InChIKeyTYVVUISSDJQVKF-UHFFFAOYSA-N
XLogP2.82
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802996
2-(2-fluorophenyl)-7-[[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802908
7-[[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803176
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
2-(2-fluorophenyl)-7-[[4-(2-phenylsulfanylacetyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802997
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
7-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803044
7-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803190
7-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321178
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802969) is 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(COc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1.
What is the InChIKey of 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TYVVUISSDJQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c25-16-5-7-18(8-6-16)34-15-22(33)30-11-9-29(10-12-30)14-17-13-21(32)31-24(27-17)35-23(28-31)19-3-1-2-4-20(19)26/h1-8,13H,9-12,14-15H2.
What are the key properties of 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 497.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).