[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

C26H31N3O2S — CID 30688147

About [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 30688147) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 30688147
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)on1
• InChI: InChI=1S/C26H31N3O2S/c1-19(2)22-10-8-21(9-11-22)17-28-12-14-29(15-13-28)26(30)24-6-4-5-7-25(24)32-18-23-16-20(3)27-31-23/h4-11,16,19H,12-15,17-18H2,1-3H3
• InChIKey: LTESDPPVMBRFGF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (CID 30688147) is [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)on1.

What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is LTESDPPVMBRFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19(2)22-10-8-21(9-11-22)17-28-12-14-29(15-13-28)26(30)24-6-4-5-7-25(24)32-18-23-16-20(3)27-31-23/h4-11,16,19H,12-15,17-18H2,1-3H3.

What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?

[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 449.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30688147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).