1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one

C23H34N4O2S — CID 4692020

About 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one

1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one (PubChem CID 4692020) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
• PubChem CID: 4692020
• Molecular Formula: C23H34N4O2S
• Molecular Weight: 430.62 g/mol
• Exact Mass: 430.24
• IUPAC Name: 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
• SMILES: CCCCCCCC(=O)N1CCN(c2nc(Cc3cccc(OC)c3)ns2)CC1C
• InChI: InChI=1S/C23H34N4O2S/c1-4-5-6-7-8-12-22(28)27-14-13-26(17-18(27)2)23-24-21(25-30-23)16-19-10-9-11-20(15-19)29-3/h9-11,15,18H,4-8,12-14,16-17H2,1-3H3
• InChIKey: PVCMWDHHGFGBHQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one?

The IUPAC name of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one (CID 4692020) is 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one.

What is the SMILES notation for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one?

The canonical SMILES for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCN(c2nc(Cc3cccc(OC)c3)ns2)CC1C.

What is the InChIKey of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one?

The InChIKey is PVCMWDHHGFGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-5-6-7-8-12-22(28)27-14-13-26(17-18(27)2)23-24-21(25-30-23)16-19-10-9-11-20(15-19)29-3/h9-11,15,18H,4-8,12-14,16-17H2,1-3H3.

What are the key properties of 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one?

1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one has a molecular weight of 430.62 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one is sourced from PubChem (CID 4692020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).