[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C29H26F2N6O3S — CID 67514372

About [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 67514372) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 67514372
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: Cc1csc(C2CC(F)(F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc(C(C)(N)Cc4ccccc4)o3)c2)n1
• InChI: InChI=1S/C29H26F2N6O3S/c1-17-15-41-25(34-17)22-14-29(30,31)16-37(22)26(38)21-11-19(23-33-8-9-39-23)10-20(12-21)24-35-36-27(40-24)28(2,32)13-18-6-4-3-5-7-18/h3-12,15,22H,13-14,16,32H2,1-2H3
• InChIKey: FJYHTIAPAJBMRO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 67514372) is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc(C2CC(F)(F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc(C(C)(N)Cc4ccccc4)o3)c2)n1.

What is the InChIKey of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is FJYHTIAPAJBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-17-15-41-25(34-17)22-14-29(30,31)16-37(22)26(38)21-11-19(23-33-8-9-39-23)10-20(12-21)24-35-36-27(40-24)28(2,32)13-18-6-4-3-5-7-18/h3-12,15,22H,13-14,16,32H2,1-2H3.

What are the key properties of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 576.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[4,4-difluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67514372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).