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

C26H25ClFN5O2S — CID 67516094

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

[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 67516094) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 67516094
• Molecular Formula: C26H25ClFN5O2S
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.14
• IUPAC Name: [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: Cc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(Cl)cc(-c3nnc([C@@](C)(N)Cc4ccccc4)o3)c2)n1
• InChI: InChI=1S/C26H25ClFN5O2S/c1-15-14-36-23(30-15)21-11-20(28)13-33(21)24(34)18-8-17(9-19(27)10-18)22-31-32-25(35-22)26(2,29)12-16-6-4-3-5-7-16/h3-10,14,20-21H,11-13,29H2,1-2H3/t20-,21+,26-/m0/s1
• InChIKey: CYXOJRRTPZXGEK-UZINWLIJSA-N
• XLogP: 5.50
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 67516094) is [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(Cl)cc(-c3nnc([C@@](C)(N)Cc4ccccc4)o3)c2)n1.

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

The InChIKey is CYXOJRRTPZXGEK-UZINWLIJSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c1-15-14-36-23(30-15)21-11-20(28)13-33(21)24(34)18-8-17(9-19(27)10-18)22-31-32-25(35-22)26(2,29)12-16-6-4-3-5-7-16/h3-10,14,20-21H,11-13,29H2,1-2H3/t20-,21+,26-/m0/s1.

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

[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 526.04 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-chlorophenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67516094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).