1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C42H47N5O7S — CID 154047750

About 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 154047750) has the molecular formula C42H47N5O7S and a molecular weight of 765.93 g/mol. Its IUPAC name is 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 154047750
• Molecular Formula: C42H47N5O7S
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.32
• IUPAC Name: 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OCCN1CCN(CCOc2ccc(-c3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C42H47N5O7S/c1-28(48)47-35(27-34(44-47)31-25-38(50-3)41(52-5)39(26-31)51-4)30-12-15-36(49-2)37(24-30)54-23-21-46-18-16-45(17-19-46)20-22-53-32-13-10-29(11-14-32)42-43-33-8-6-7-9-40(33)55-42/h6-15,24-26,35H,16-23,27H2,1-5H3
• InChIKey: DVHMWOZLXCFJGK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 107.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 154047750) is 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OCCN1CCN(CCOc2ccc(-c3nc4ccccc4s3)cc2)CC1.

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

The InChIKey is DVHMWOZLXCFJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O7S/c1-28(48)47-35(27-34(44-47)31-25-38(50-3)41(52-5)39(26-31)51-4)30-12-15-36(49-2)37(24-30)54-23-21-46-18-16-45(17-19-46)20-22-53-32-13-10-29(11-14-32)42-43-33-8-6-7-9-40(33)55-42/h6-15,24-26,35H,16-23,27H2,1-5H3.

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

1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 765.93 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 154047750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).