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

C24H22ClN5O3S — CID 50803759

IUPAC7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C24H22ClN5O3S/c25-18-6-8-20(9-7-18)33-16-22(32)29-12-10-28(11-13-29)15-19-14-21(31)30-24(26-19)34-23(27-30)17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyDBNNWIABEJRYLC-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.19
Rot. Bonds6

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

7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803759) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803759
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C24H22ClN5O3S/c25-18-6-8-20(9-7-18)33-16-22(32)29-12-10-28(11-13-29)15-19-14-21(31)30-24(26-19)34-23(27-30)17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyDBNNWIABEJRYLC-UHFFFAOYSA-N
XLogP3.19
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.19
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-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
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
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
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
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
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321140
2-(2-fluorophenyl)-7-[[4-(2-phenylsulfanylacetyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802997
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51695359

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803759) is 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DBNNWIABEJRYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c25-18-6-8-20(9-7-18)33-16-22(32)29-12-10-28(11-13-29)15-19-14-21(31)30-24(26-19)34-23(27-30)17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2.
What are the key properties of 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 495.99 g/mol, XLogP of 3.19, 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-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).