1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone

C21H24N4O2S2 — CID 108729868

IUPAC1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(C)c(OCC(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)c1
InChIInChI=1S/C21H24N4O2S2/c1-14-11-15(2)16(3)17(12-14)27-13-19(26)24-6-8-25(9-7-24)21-23-22-20(29-21)18-5-4-10-28-18/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyFTTYUIVNUDJELP-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone

1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone (PubChem CID 108729868) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
PubChem CID108729868
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(C)c(OCC(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)c1
InChIInChI=1S/C21H24N4O2S2/c1-14-11-15(2)16(3)17(12-14)27-13-19(26)24-6-8-25(9-7-24)21-23-22-20(29-21)18-5-4-10-28-18/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyFTTYUIVNUDJELP-UHFFFAOYSA-N
XLogP3.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753605
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
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108729798
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-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729908
(2-iodophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753521
methyl 1-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 108773415
2-(2,4-dimethylphenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 108766318
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone (CID 108729868) is 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone is Cc1cc(C)c(C)c(OCC(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)c1.
What is the InChIKey of 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone?
The InChIKey is FTTYUIVNUDJELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14-11-15(2)16(3)17(12-14)27-13-19(26)24-6-8-25(9-7-24)21-23-22-20(29-21)18-5-4-10-28-18/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone?
1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone has a molecular weight of 428.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone is sourced from PubChem (CID 108729868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).