[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C31H30N6O3S — CID 1198523

About [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1198523) has the molecular formula C31H30N6O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 1198523
• Molecular Formula: C31H30N6O3S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.21
• IUPAC Name: [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3coc(CSc4nnc(Cc5ccccc5)n4-c4ccccc4)n3)CC2)cc1
• InChI: InChI=1S/C31H30N6O3S/c1-39-26-14-12-24(13-15-26)35-16-18-36(19-17-35)30(38)27-21-40-29(32-27)22-41-31-34-33-28(20-23-8-4-2-5-9-23)37(31)25-10-6-3-7-11-25/h2-15,21H,16-20,22H2,1H3
• InChIKey: SWUPPZSBOZTJNP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 1198523) is [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3coc(CSc4nnc(Cc5ccccc5)n4-c4ccccc4)n3)CC2)cc1.

What is the InChIKey of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is SWUPPZSBOZTJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-39-26-14-12-24(13-15-26)35-16-18-36(19-17-35)30(38)27-21-40-29(32-27)22-41-31-34-33-28(20-23-8-4-2-5-9-23)37(31)25-10-6-3-7-11-25/h2-15,21H,16-20,22H2,1H3.

What are the key properties of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 566.69 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1198523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).