[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone

C25H38N6O3S — CID 143943590

About [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone

[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 143943590) has the molecular formula C25H38N6O3S and a molecular weight of 502.69 g/mol. Its IUPAC name is [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 143943590
• Molecular Formula: C25H38N6O3S
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.27
• IUPAC Name: [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: COc1cc(C)c(SN(C)Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)c(C)c1
• InChI: InChI=1S/C25H38N6O3S/c1-18-14-21(33-5)15-19(2)23(18)35-29(4)17-22-26-27-24(34-22)25(32)31-12-10-30(11-13-31)16-20-6-8-28(3)9-7-20/h14-15,20H,6-13,16-17H2,1-5H3
• InChIKey: CAQDKQPDOQJMKA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 78.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone (CID 143943590) is [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone is COc1cc(C)c(SN(C)Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)c(C)c1.

What is the InChIKey of [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is CAQDKQPDOQJMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3S/c1-18-14-21(33-5)15-19(2)23(18)35-29(4)17-22-26-27-24(34-22)25(32)31-12-10-30(11-13-31)16-20-6-8-28(3)9-7-20/h14-15,20H,6-13,16-17H2,1-5H3.

What are the key properties of [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone?

[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 502.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143943590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).