methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate

C35H38ClN3O4S — CID 159429212

About methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate

methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 159429212) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate
• PubChem CID: 159429212
• Molecular Formula: C35H38ClN3O4S
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.23
• IUPAC Name: methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate
• SMILES: CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCC[C@@H](C(=O)OC)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H38ClN3O4S/c1-6-22-10-8-11-23(7-2)31(22)39-30(21(3)4)27(33(40)38-17-9-12-25(19-38)35(42)43-5)18-28(34(39)41)32-37-29(20-44-32)24-13-15-26(36)16-14-24/h8,10-11,13-16,18,20-21,25H,6-7,9,12,17,19H2,1-5H3/t25-/m1/s1
• InChIKey: LQTQKULQKHJHAS-RUZDIDTESA-N
• XLogP: 7.55
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.23
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate?

The IUPAC name of methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate (CID 159429212) is methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate is CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCC[C@@H](C(=O)OC)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate?

The InChIKey is LQTQKULQKHJHAS-RUZDIDTESA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-6-22-10-8-11-23(7-2)31(22)39-30(21(3)4)27(33(40)38-17-9-12-25(19-38)35(42)43-5)18-28(34(39)41)32-37-29(20-44-32)24-13-15-26(36)16-14-24/h8,10-11,13-16,18,20-21,25H,6-7,9,12,17,19H2,1-5H3/t25-/m1/s1.

What are the key properties of methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate?

methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 632.23 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 159429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).