4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

C21H30N4O2S — CID 108753343

IUPAC4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)s1
InChIInChI=1S/C21H30N4O2S/c1-16-22-23-20(28-16)25-13-11-24(12-14-25)19(26)6-5-15-27-18-9-7-17(8-10-18)21(2,3)4/h7-10H,5-6,11-15H2,1-4H3
InChIKeyLXAOSPZAZCMOSA-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.65
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108753343) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108753343
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)s1
InChIInChI=1S/C21H30N4O2S/c1-16-22-23-20(28-16)25-13-11-24(12-14-25)19(26)6-5-15-27-18-9-7-17(8-10-18)21(2,3)4/h7-10H,5-6,11-15H2,1-4H3
InChIKeyLXAOSPZAZCMOSA-UHFFFAOYSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753352
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753347
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
4-(4-tert-butylphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759867

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (CID 108753343) is 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is Cc1nnc(N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)s1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is LXAOSPZAZCMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-16-22-23-20(28-16)25-13-11-24(12-14-25)19(26)6-5-15-27-18-9-7-17(8-10-18)21(2,3)4/h7-10H,5-6,11-15H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 402.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108753343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).