methyl 3-[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

C33H39N3O4S — CID 71264634

About methyl 3-[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-[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 71264634) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is methyl 3-[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-[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: 71264634
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: methyl 3-[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)cs1)C2
• InChI: InChI=1S/C33H39N3O4S/c1-21-7-12-29(40-19-26-11-8-23(16-22(26)2)31(37)35-13-5-4-6-14-35)27(15-21)28-20-41-33(34-28)36-17-24-9-10-25(18-36)30(24)32(38)39-3/h7-8,11-12,15-16,20,24-25,30H,4-6,9-10,13-14,17-19H2,1-3H3
• InChIKey: RGKDPEQPHDDLCZ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[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-[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 71264634) is methyl 3-[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-[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-[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)cs1)C2.

What is the InChIKey of methyl 3-[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 RGKDPEQPHDDLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-7-12-29(40-19-26-11-8-23(16-22(26)2)31(37)35-13-5-4-6-14-35)27(15-21)28-20-41-33(34-28)36-17-24-9-10-25(18-36)30(24)32(38)39-3/h7-8,11-12,15-16,20,24-25,30H,4-6,9-10,13-14,17-19H2,1-3H3.

What are the key properties of methyl 3-[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-[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 573.76 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[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 71264634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).