1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C45H53N5O8S — CID 154047740

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

1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 154047740) has the molecular formula C45H53N5O8S and a molecular weight of 824.01 g/mol. Its IUPAC name is 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 154047740
• Molecular Formula: C45H53N5O8S
• Molecular Weight: 824.01 g/mol
• Exact Mass: 823.36
• IUPAC Name: 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1OCCCN1CCN(CCCOc2cc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NN3C(C)=O)ccc2OC)CC1
• InChI: InChI=1S/C45H53N5O8S/c1-30(51)50-36(29-35(47-50)33-27-41(54-4)44(56-6)42(28-33)55-5)31-13-15-37(52-2)39(25-31)57-23-9-17-48-19-21-49(22-20-48)18-10-24-58-40-26-32(14-16-38(40)53-3)45-46-34-11-7-8-12-43(34)59-45/h7-8,11-16,25-28,36H,9-10,17-24,29H2,1-6H3
• InChIKey: TWSCSFGEVGJYRU-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 116.65 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.01
LogP ≤ 5	7.56
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-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 154047740) is 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nc3ccccc3s2)cc1OCCCN1CCN(CCCOc2cc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NN3C(C)=O)ccc2OC)CC1.

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

The InChIKey is TWSCSFGEVGJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O8S/c1-30(51)50-36(29-35(47-50)33-27-41(54-4)44(56-6)42(28-33)55-5)31-13-15-37(52-2)39(25-31)57-23-9-17-48-19-21-49(22-20-48)18-10-24-58-40-26-32(14-16-38(40)53-3)45-46-34-11-7-8-12-43(34)59-45/h7-8,11-16,25-28,36H,9-10,17-24,29H2,1-6H3.

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

1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 824.01 g/mol, XLogP of 7.56, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 154047740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).