1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone

C21H28N4O2S — CID 108729749

IUPAC1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-16-6-5-9-18(14-16)27-15-19(26)24-10-12-25(13-11-24)21-23-22-20(28-21)17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3
InChIKeyOTGJUVQMPPRFMA-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.62
Rot. Bonds5

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

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 108729749) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID108729749
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-16-6-5-9-18(14-16)27-15-19(26)24-10-12-25(13-11-24)21-23-22-20(28-21)17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3
InChIKeyOTGJUVQMPPRFMA-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108753458
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone
CID 108753468
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108753475
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108729687
2-(3-methylphenoxy)-1-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122335790
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108729555
4-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753480
6-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-5-hydroxy-2-(3-methylphenyl)pyridazin-3-one
CID 108809205
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16883365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 108729749) is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)c1.
What is the InChIKey of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is OTGJUVQMPPRFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-6-5-9-18(14-16)27-15-19(26)24-10-12-25(13-11-24)21-23-22-20(28-21)17-7-3-2-4-8-17/h5-6,9,14,17H,2-4,7-8,10-13,15H2,1H3.
What are the key properties of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 400.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 108729749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).