N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide

C33H42N4O4S — CID 154683575

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide (PubChem CID 154683575) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 154683575
• Molecular Formula: C33H42N4O4S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
• SMILES: CCOC(O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)cs1
• InChI: InChI=1S/C33H42N4O4S/c1-2-40-30(39)28-34-26(20-42-28)24-9-6-10-25(19-24)37(29(38)23-7-4-3-5-8-23)21-32-13-16-33(17-14-32,18-15-32)31-35-27(36-41-31)22-11-12-22/h6,9-10,19-20,22-23,30,39H,2-5,7-8,11-18,21H2,1H3
• InChIKey: GEQMEQWDLWKYKP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide (CID 154683575) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide is CCOC(O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)cs1.

What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?

The InChIKey is GEQMEQWDLWKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-2-40-30(39)28-34-26(20-42-28)24-9-6-10-25(19-24)37(29(38)23-7-4-3-5-8-23)21-32-13-16-33(17-14-32,18-15-32)31-35-27(36-41-31)22-11-12-22/h6,9-10,19-20,22-23,30,39H,2-5,7-8,11-18,21H2,1H3.

What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 590.79 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 154683575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).