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

C26H27N5O3S — CID 46321210

IUPAC7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1
InChIInChI=1S/C26H27N5O3S/c1-3-19-8-4-5-10-21(19)34-17-24(33)30-13-11-29(12-14-30)22-16-23(32)31-26(27-22)35-25(28-31)20-9-6-7-18(2)15-20/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOJUPQCYDNXSDDC-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.42
Rot. Bonds6

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

7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321210) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321210
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1
InChIInChI=1S/C26H27N5O3S/c1-3-19-8-4-5-10-21(19)34-17-24(33)30-13-11-29(12-14-30)22-16-23(32)31-26(27-22)35-25(28-31)20-9-6-7-18(2)15-20/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOJUPQCYDNXSDDC-UHFFFAOYSA-N
XLogP3.42
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-[2-(2-ethylphenoxy)acetyl]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

Related Compounds

7-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321140
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-methoxybenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778007
7-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50777945
7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321109
7-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321223
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
1-[4-[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 53172882
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
7-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321186
2-(2-ethylphenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95606814

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321210) is 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1.
What is the InChIKey of 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OJUPQCYDNXSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-19-8-4-5-10-21(19)34-17-24(33)30-13-11-29(12-14-30)22-16-23(32)31-26(27-22)35-25(28-31)20-9-6-7-18(2)15-20/h4-10,15-16H,3,11-14,17H2,1-2H3.
What are the key properties of 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 489.60 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2-ethylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).