1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one

C33H45N5O4S — CID 5138340

About 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one

1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one (PubChem CID 5138340) has the molecular formula C33H45N5O4S and a molecular weight of 607.82 g/mol. Its IUPAC name is 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
• PubChem CID: 5138340
• Molecular Formula: C33H45N5O4S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.32
• IUPAC Name: 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
• SMILES: CCCCCCCCCC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)CC1C
• InChI: InChI=1S/C33H45N5O4S/c1-5-6-7-8-9-10-11-15-30(39)37-21-20-36(23-25(37)2)31(40)24-43-33-35-34-32(26-13-12-14-29(22-26)42-4)38(33)27-16-18-28(41-3)19-17-27/h12-14,16-19,22,25H,5-11,15,20-21,23-24H2,1-4H3
• InChIKey: PCBJVXPCGBZKJJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one?

The IUPAC name of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one (CID 5138340) is 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one.

What is the SMILES notation for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one?

The canonical SMILES for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one is CCCCCCCCCC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)CC1C.

What is the InChIKey of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one?

The InChIKey is PCBJVXPCGBZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4S/c1-5-6-7-8-9-10-11-15-30(39)37-21-20-36(23-25(37)2)31(40)24-43-33-35-34-32(26-13-12-14-29(22-26)42-4)38(33)27-16-18-28(41-3)19-17-27/h12-14,16-19,22,25H,5-11,15,20-21,23-24H2,1-4H3.

What are the key properties of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one?

1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one has a molecular weight of 607.82 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one is sourced from PubChem (CID 5138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).