[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

C21H22N4O2S — CID 3628935

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-18-9-7-17(8-10-18)20(26)24-11-13-25(14-12-24)21-22-19(23-28-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyMLECCUSWGQEJGA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.10
Rot. Bonds5

About [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 3628935) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID3628935
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)ns3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-18-9-7-17(8-10-18)20(26)24-11-13-25(14-12-24)21-22-19(23-28-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyMLECCUSWGQEJGA-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone 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

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5211157
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3890789
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42665100
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
(4-ethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 133335458
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 3628935) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)ns3)CC2)cc1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MLECCUSWGQEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-18-9-7-17(8-10-18)20(26)24-11-13-25(14-12-24)21-22-19(23-28-21)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 394.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).