5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole

C42H48N4O7S — CID 154052159

About 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole

5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 154052159) has the molecular formula C42H48N4O7S and a molecular weight of 752.93 g/mol. Its IUPAC name is 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole
• PubChem CID: 154052159
• Molecular Formula: C42H48N4O7S
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.32
• IUPAC Name: 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole
• SMILES: COc1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)cc1OCCCN1CCN(CCCOc2ccc(-c3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C42H48N4O7S/c1-47-35-16-13-30(36-28-34(44-53-36)31-26-38(48-2)41(50-4)39(27-31)49-3)25-37(35)52-24-8-18-46-21-19-45(20-22-46)17-7-23-51-32-14-11-29(12-15-32)42-43-33-9-5-6-10-40(33)54-42/h5-6,9-16,25-27,36H,7-8,17-24,28H2,1-4H3
• InChIKey: OREJRWOJYOENNB-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 96.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole?

The IUPAC name of 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 154052159) is 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole.

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

The canonical SMILES for 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole is COc1ccc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)cc1OCCCN1CCN(CCCOc2ccc(-c3nc4ccccc4s3)cc2)CC1.

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

The InChIKey is OREJRWOJYOENNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O7S/c1-47-35-16-13-30(36-28-34(44-53-36)31-26-38(48-2)41(50-4)39(27-31)49-3)25-37(35)52-24-8-18-46-21-19-45(20-22-46)17-7-23-51-32-14-11-29(12-15-32)42-43-33-9-5-6-10-40(33)54-42/h5-6,9-16,25-27,36H,7-8,17-24,28H2,1-4H3.

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

5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 752.93 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 154052159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).