[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

C40H50N4O4S — CID 163752186

About [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate

[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (PubChem CID 163752186) has the molecular formula C40H50N4O4S and a molecular weight of 682.93 g/mol. Its IUPAC name is [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
• PubChem CID: 163752186
• Molecular Formula: C40H50N4O4S
• Molecular Weight: 682.93 g/mol
• Exact Mass: 682.36
• IUPAC Name: [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnc(C6CC6)s5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C40H50N4O4S/c1-26-23-43(24-26)38(46)48-32-9-6-29(7-10-32)37(45)44(35-21-30(12-19-41-35)34-22-42-36(49-34)28-4-5-28)25-39-13-16-40(17-14-39,18-15-39)31-8-11-33(47-3)27(2)20-31/h8,11-12,19-22,26,28-29,32H,4-7,9-10,13-18,23-25H2,1-3H3
• InChIKey: IKTLLWZBGWVGFC-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.93
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate (CID 163752186) is [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5cnc(C6CC6)s5)ccn4)(CC2)CC3)cc1C.

What is the InChIKey of [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

The InChIKey is IKTLLWZBGWVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O4S/c1-26-23-43(24-26)38(46)48-32-9-6-29(7-10-32)37(45)44(35-21-30(12-19-41-35)34-22-42-36(49-34)28-4-5-28)25-39-13-16-40(17-14-39,18-15-39)31-8-11-33(47-3)27(2)20-31/h8,11-12,19-22,26,28-29,32H,4-7,9-10,13-18,23-25H2,1-3H3.

What are the key properties of [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate?

[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate has a molecular weight of 682.93 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 163752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).