N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide

C33H37F2N3O2S — CID 171474424

About N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 171474424) has the molecular formula C33H37F2N3O2S and a molecular weight of 577.74 g/mol. Its IUPAC name is N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 171474424
• Molecular Formula: C33H37F2N3O2S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: O=C(CC1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)cs3)(CC1)CC2)c1cccc(-c2coc(C3CC3)n2)c1
• InChI: InChI=1S/C33H37F2N3O2S/c34-33(35)16-21(17-33)14-28(39)38(25-3-1-2-24(15-25)26-18-40-29(36-26)23-6-7-23)20-31-8-11-32(12-9-31,13-10-31)30-37-27(19-41-30)22-4-5-22/h1-3,15,18-19,21-23H,4-14,16-17,20H2
• InChIKey: FGTWNVFGCNQYFQ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 171474424) is N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide is O=C(CC1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)cs3)(CC1)CC2)c1cccc(-c2coc(C3CC3)n2)c1.

What is the InChIKey of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is FGTWNVFGCNQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O2S/c34-33(35)16-21(17-33)14-28(39)38(25-3-1-2-24(15-25)26-18-40-29(36-26)23-6-7-23)20-31-8-11-32(12-9-31,13-10-31)30-37-27(19-41-30)22-4-5-22/h1-3,15,18-19,21-23H,4-14,16-17,20H2.

What are the key properties of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 577.74 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 171474424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).