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

C40H52N4O5S — CID 146457767

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

[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457767) has the molecular formula C40H52N4O5S and a molecular weight of 700.95 g/mol. Its IUPAC name is [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 146457767
• Molecular Formula: C40H52N4O5S
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.37
• IUPAC Name: [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnc(C(C)(C)C)s5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C40H52N4O5S/c1-26-20-29(8-11-32(26)48-5)40-16-13-39(14-17-40,15-18-40)25-44(34-21-28(12-19-41-34)33-22-42-36(50-33)38(2,3)4)35(46)27-6-9-31(10-7-27)49-37(47)43-23-30(45)24-43/h8,11-12,19-22,27,30-31,45H,6-7,9-10,13-18,23-25H2,1-5H3
• InChIKey: OKEVQYLLFCCYIN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457767) is [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

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

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

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

The InChIKey is OKEVQYLLFCCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O5S/c1-26-20-29(8-11-32(26)48-5)40-16-13-39(14-17-40,15-18-40)25-44(34-21-28(12-19-41-34)33-22-42-36(50-33)38(2,3)4)35(46)27-6-9-31(10-7-27)49-37(47)43-23-30(45)24-43/h8,11-12,19-22,27,30-31,45H,6-7,9-10,13-18,23-25H2,1-5H3.

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

[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 700.95 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).