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

C19H25ClN4O2S — CID 108753347

IUPAC4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3cc(C)c(Cl)c(C)c3)CC2)s1
InChIInChI=1S/C19H25ClN4O2S/c1-13-11-16(12-14(2)18(13)20)26-10-4-5-17(25)23-6-8-24(9-7-23)19-22-21-15(3)27-19/h11-12H,4-10H2,1-3H3
InChIKeyPMOKQADGSXDJEY-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.62
Rot. Bonds6

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

4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108753347) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108753347
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3cc(C)c(Cl)c(C)c3)CC2)s1
InChIInChI=1S/C19H25ClN4O2S/c1-13-11-16(12-14(2)18(13)20)26-10-4-5-17(25)23-6-8-24(9-7-23)19-22-21-15(3)27-19/h11-12H,4-10H2,1-3H3
InChIKeyPMOKQADGSXDJEY-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.62
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-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
4-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753480
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729503
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108729555

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (CID 108753347) is 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is Cc1nnc(N2CCN(C(=O)CCCOc3cc(C)c(Cl)c(C)c3)CC2)s1.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is PMOKQADGSXDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-13-11-16(12-14(2)18(13)20)26-10-4-5-17(25)23-6-8-24(9-7-23)19-22-21-15(3)27-19/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 408.96 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108753347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).