5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde

C27H24Cl2N4O4S — CID 155040623

About 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde

5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde (PubChem CID 155040623) has the molecular formula C27H24Cl2N4O4S and a molecular weight of 571.49 g/mol. Its IUPAC name is 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde
• PubChem CID: 155040623
• Molecular Formula: C27H24Cl2N4O4S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.09
• IUPAC Name: 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde
• SMILES: O=Cc1csc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1
• InChI: InChI=1S/C27H24Cl2N4O4S/c28-20-2-1-3-21(29)23(20)24-19(25(37-32-24)15-4-5-15)12-35-18-9-16-6-7-17(10-18)33(16)27-31-30-26(36-27)22-8-14(11-34)13-38-22/h1-3,8,11,13,15-18H,4-7,9-10,12H2
• InChIKey: XJVOISWFINXSKK-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 94.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde?

The IUPAC name of 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde (CID 155040623) is 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde.

What is the SMILES notation for 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde?

The canonical SMILES for 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde is O=Cc1csc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1.

What is the InChIKey of 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde?

The InChIKey is XJVOISWFINXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4S/c28-20-2-1-3-21(29)23(20)24-19(25(37-32-24)15-4-5-15)12-35-18-9-16-6-7-17(10-18)33(16)27-31-30-26(36-27)22-8-14(11-34)13-38-22/h1-3,8,11,13,15-18H,4-7,9-10,12H2.

What are the key properties of 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde?

5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde has a molecular weight of 571.49 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carbaldehyde is sourced from PubChem (CID 155040623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).