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

C28H30FN5O2S — CID 56968039

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

[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 56968039) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 56968039
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(C(C)F)c2)n1
• InChI: InChI=1S/C28H30FN5O2S/c1-17-16-37-25(31-17)23-10-7-11-34(23)26(35)22-13-20(18(2)29)12-21(14-22)24-32-33-27(36-24)28(3,30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14,16,18,23H,7,10-11,15,30H2,1-3H3/t18?,23-,28-/m1/s1
• InChIKey: VKFRKAIVVXDKFT-MUPDOLTESA-N
• XLogP: 5.93
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 56968039) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc([C@H]2CCCN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(C(C)F)c2)n1.

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

The InChIKey is VKFRKAIVVXDKFT-MUPDOLTESA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-17-16-37-25(31-17)23-10-7-11-34(23)26(35)22-13-20(18(2)29)12-21(14-22)24-32-33-27(36-24)28(3,30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14,16,18,23H,7,10-11,15,30H2,1-3H3/t18?,23-,28-/m1/s1.

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

[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 519.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1-fluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56968039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).