[(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride

C33H41ClN4O3S — CID 87509181

About [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride

[(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride (PubChem CID 87509181) has the molecular formula C33H41ClN4O3S and a molecular weight of 609.24 g/mol. Its IUPAC name is [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
• PubChem CID: 87509181
• Molecular Formula: C33H41ClN4O3S
• Molecular Weight: 609.24 g/mol
• Exact Mass: 608.26
• IUPAC Name: [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
• SMILES: Cc1nc(-c2ccccc2)c(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1.[Cl-]
• InChI: InChI=1S/C33H40N4O3S.ClH/c1-24-34-30(26-12-6-3-7-13-26)31(41-24)35-29(38)23-37-20-16-25(17-21-37)28(22-37)40-32(39)33(2,27-14-8-4-9-15-27)36-18-10-5-11-19-36;/h3-4,6-9,12-15,25,28H,5,10-11,16-23H2,1-2H3;1H/t25?,28-,33-,37?;/m0./s1
• InChIKey: GYNCPLJPWKNAQO-DNYFGMFJSA-N
• XLogP: 2.61
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.24
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The IUPAC name of [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride (CID 87509181) is [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride.

What is the SMILES notation for [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The canonical SMILES for [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride is Cc1nc(-c2ccccc2)c(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1.[Cl-].

What is the InChIKey of [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

The InChIKey is GYNCPLJPWKNAQO-DNYFGMFJSA-N. The full InChI is InChI=1S/C33H40N4O3S.ClH/c1-24-34-30(26-12-6-3-7-13-26)31(41-24)35-29(38)23-37-20-16-25(17-21-37)28(22-37)40-32(39)33(2,27-14-8-4-9-15-27)36-18-10-5-11-19-36;/h3-4,6-9,12-15,25,28H,5,10-11,16-23H2,1-2H3;1H/t25?,28-,33-,37?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride?

[(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride has a molecular weight of 609.24 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride is sourced from PubChem (CID 87509181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).