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

C23H30N4O3S — CID 108753468

IUPAC1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone
SMILESC=CCOc1ccccc1OCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H30N4O3S/c1-2-16-29-19-10-6-7-11-20(19)30-17-21(28)26-12-14-27(15-13-26)23-25-24-22(31-23)18-8-4-3-5-9-18/h2,6-7,10-11,18H,1,3-5,8-9,12-17H2
InChIKeyPHABJRBMCISRHV-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.88
Rot. Bonds8

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

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone (PubChem CID 108753468) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone
PubChem CID108753468
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone
SMILESC=CCOc1ccccc1OCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H30N4O3S/c1-2-16-29-19-10-6-7-11-20(19)30-17-21(28)26-12-14-27(15-13-26)23-25-24-22(31-23)18-8-4-3-5-9-18/h2,6-7,10-11,18H,1,3-5,8-9,12-17H2
InChIKeyPHABJRBMCISRHV-UHFFFAOYSA-N
XLogP3.88
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone (CID 108753468) is 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone is C=CCOc1ccccc1OCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone?
The InChIKey is PHABJRBMCISRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-2-16-29-19-10-6-7-11-20(19)30-17-21(28)26-12-14-27(15-13-26)23-25-24-22(31-23)18-8-4-3-5-9-18/h2,6-7,10-11,18H,1,3-5,8-9,12-17H2.
What are the key properties of 1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone?
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-prop-2-enoxyphenoxy)ethanone has a molecular weight of 442.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-prop-2-enoxyphenoxy)ethanone is sourced from PubChem (CID 108753468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).