4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

C21H24N4O2S2 — CID 108753605

IUPAC4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-16-6-2-3-7-17(16)27-14-4-9-19(26)24-10-12-25(13-11-24)21-23-22-20(29-21)18-8-5-15-28-18/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyIODVNIMOTTXZNY-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.08
Rot. Bonds7

About 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108753605) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108753605
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C21H24N4O2S2/c1-16-6-2-3-7-17(16)27-14-4-9-19(26)24-10-12-25(13-11-24)21-23-22-20(29-21)18-8-5-15-28-18/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyIODVNIMOTTXZNY-UHFFFAOYSA-N
XLogP4.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 108729868
3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729889
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108729798
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729866
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (CID 108753605) is 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is Cc1ccccc1OCCCC(=O)N1CCN(c2nnc(-c3cccs3)s2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is IODVNIMOTTXZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-16-6-2-3-7-17(16)27-14-4-9-19(26)24-10-12-25(13-11-24)21-23-22-20(29-21)18-8-5-15-28-18/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 428.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108753605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).