methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

C33H38FN3O4S — CID 71264640

About methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate

methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71264640) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 71264640
• Molecular Formula: C33H38FN3O4S
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.26
• IUPAC Name: methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC(=O)C1C2CCC1CN(c1nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCCCC4)cc3C)c(F)s1)C2
• InChI: InChI=1S/C33H38FN3O4S/c1-20-7-12-27(41-19-25-11-8-22(16-21(25)2)31(38)36-13-5-4-6-14-36)26(15-20)29-30(34)42-33(35-29)37-17-23-9-10-24(18-37)28(23)32(39)40-3/h7-8,11-12,15-16,23-24,28H,4-6,9-10,13-14,17-19H2,1-3H3
• InChIKey: PCDYSRBEHMOWQK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 71264640) is methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1C2CCC1CN(c1nc(-c3cc(C)ccc3OCc3ccc(C(=O)N4CCCCC4)cc3C)c(F)s1)C2.

What is the InChIKey of methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PCDYSRBEHMOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-20-7-12-27(41-19-25-11-8-22(16-21(25)2)31(38)36-13-5-4-6-14-36)26(15-20)29-30(34)42-33(35-29)37-17-23-9-10-24(18-37)28(23)32(39)40-3/h7-8,11-12,15-16,23-24,28H,4-6,9-10,13-14,17-19H2,1-3H3.

What are the key properties of methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate?

methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-fluoro-4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71264640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).