[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate

C21H26N4O3S — CID 108729633

IUPAC[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-15(26)28-18-9-7-17(8-10-18)20(27)24-11-13-25(14-12-24)21-23-22-19(29-21)16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyWYTNGNTUWOZJPU-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.47
Rot. Bonds4

About [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate

[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108729633) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID108729633
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-15(26)28-18-9-7-17(8-10-18)20(27)24-11-13-25(14-12-24)21-23-22-19(29-21)16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyWYTNGNTUWOZJPU-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate 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

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108729687
[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 108753417
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753398
methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
CID 108729734
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 108729682
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 108729776
N-[4-[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 108729725
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108729655
4-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753480
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108729749
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108753458

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate (CID 108729633) is [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)cc1.
What is the InChIKey of [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is WYTNGNTUWOZJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15(26)28-18-9-7-17(8-10-18)20(27)24-11-13-25(14-12-24)21-23-22-19(29-21)16-5-3-2-4-6-16/h7-10,16H,2-6,11-14H2,1H3.
What are the key properties of [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate?
[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 414.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).