1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C51H65N5O8S — CID 154047738

About 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 154047738) has the molecular formula C51H65N5O8S and a molecular weight of 908.18 g/mol. Its IUPAC name is 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 154047738
• Molecular Formula: C51H65N5O8S
• Molecular Weight: 908.18 g/mol
• Exact Mass: 907.46
• IUPAC Name: 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1OCCCCCCN1CCN(CCCCCCOc2cc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NN3C(C)=O)ccc2OC)CC1
• InChI: InChI=1S/C51H65N5O8S/c1-36(57)56-42(35-41(53-56)39-33-47(60-4)50(62-6)48(34-39)61-5)37-19-21-43(58-2)45(31-37)63-29-15-9-7-13-23-54-25-27-55(28-26-54)24-14-8-10-16-30-64-46-32-38(20-22-44(46)59-3)51-52-40-17-11-12-18-49(40)65-51/h11-12,17-22,31-34,42H,7-10,13-16,23-30,35H2,1-6H3
• InChIKey: SROVGNASVYOTQC-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 116.65 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.18
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 154047738) is 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nc3ccccc3s2)cc1OCCCCCCN1CCN(CCCCCCOc2cc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NN3C(C)=O)ccc2OC)CC1.

What is the InChIKey of 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is SROVGNASVYOTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N5O8S/c1-36(57)56-42(35-41(53-56)39-33-47(60-4)50(62-6)48(34-39)61-5)37-19-21-43(58-2)45(31-37)63-29-15-9-7-13-23-54-25-27-55(28-26-54)24-14-8-10-16-30-64-46-32-38(20-22-44(46)59-3)51-52-40-17-11-12-18-49(40)65-51/h11-12,17-22,31-34,42H,7-10,13-16,23-30,35H2,1-6H3.

What are the key properties of 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 908.18 g/mol, XLogP of 9.90, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 154047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).