4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one

C23H28N4O3S — CID 92556099

About 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one

4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 92556099) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 92556099
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: Cc1ccc(OCCCC(=O)N2CCCC[C@H]2c2nnc(-c3scnc3C)o2)c(C)c1
• InChI: InChI=1S/C23H28N4O3S/c1-15-9-10-19(16(2)13-15)29-12-6-8-20(28)27-11-5-4-7-18(27)22-25-26-23(30-22)21-17(3)24-14-31-21/h9-10,13-14,18H,4-8,11-12H2,1-3H3/t18-/m0/s1
• InChIKey: WVVKOFCUHRHUPY-SFHVURJKSA-N
• XLogP: 5.03
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one (CID 92556099) is 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one is Cc1ccc(OCCCC(=O)N2CCCC[C@H]2c2nnc(-c3scnc3C)o2)c(C)c1.

What is the InChIKey of 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is WVVKOFCUHRHUPY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-9-10-19(16(2)13-15)29-12-6-8-20(28)27-11-5-4-7-18(27)22-25-26-23(30-22)21-17(3)24-14-31-21/h9-10,13-14,18H,4-8,11-12H2,1-3H3/t18-/m0/s1.

What are the key properties of 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one?

4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 440.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethylphenoxy)-1-[(2S)-2-[5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 92556099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).