methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate

C30H28F3N3O5S2 — CID 155227405

About methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate

methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate (PubChem CID 155227405) has the molecular formula C30H28F3N3O5S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate
• PubChem CID: 155227405
• Molecular Formula: C30H28F3N3O5S2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.14
• IUPAC Name: methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)n2)s1
• InChI: InChI=1S/C30H28F3N3O5S2/c1-38-28(37)25-11-10-24(43-25)22-15-42-29(34-22)36-17-8-9-18(36)13-19(12-17)39-14-21-26(35-41-27(21)16-6-7-16)20-4-2-3-5-23(20)40-30(31,32)33/h2-5,10-11,15-19H,6-9,12-14H2,1H3/t17-,18+,19?
• InChIKey: CSHJCFUUXKZRFI-DFNIBXOVSA-N
• XLogP: 7.81
• TPSA: 86.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate (CID 155227405) is methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)n2)s1.

What is the InChIKey of methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate?

The InChIKey is CSHJCFUUXKZRFI-DFNIBXOVSA-N. The full InChI is InChI=1S/C30H28F3N3O5S2/c1-38-28(37)25-11-10-24(43-25)22-15-42-29(34-22)36-17-8-9-18(36)13-19(12-17)39-14-21-26(35-41-27(21)16-6-7-16)20-4-2-3-5-23(20)40-30(31,32)33/h2-5,10-11,15-19H,6-9,12-14H2,1H3/t17-,18+,19?.

What are the key properties of methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate?

methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate has a molecular weight of 631.70 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 155227405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).