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

C29H27FN6O2S2 — CID 56967189

IUPAC[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(-c3nccs3)c2)n1
InChIInChI=1S/C29H27FN6O2S2/c1-17-16-40-26(33-17)23-13-22(30)15-36(23)27(37)21-11-19(10-20(12-21)25-32-8-9-39-25)24-34-35-28(38-24)29(2,31)14-18-6-4-3-5-7-18/h3-12,16,22-23H,13-15,31H2,1-2H3/t22-,23+,29+/m0/s1
InChIKeyXWKHCDRACKWZRJ-QFWOEDSFSA-N
MW574.71 g/mol
LogP5.97
Rot. Bonds7

About [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 56967189) has the molecular formula C29H27FN6O2S2 and a molecular weight of 574.71 g/mol. Its IUPAC name is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID56967189
Molecular FormulaC29H27FN6O2S2
Molecular Weight574.71 g/mol
Exact Mass574.16
IUPAC Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(-c3nccs3)c2)n1
InChIInChI=1S/C29H27FN6O2S2/c1-17-16-40-26(33-17)23-13-22(30)15-36(23)27(37)21-11-19(10-20(12-21)25-32-8-9-39-25)24-34-35-28(38-24)29(2,31)14-18-6-4-3-5-7-18/h3-12,16,22-23H,13-15,31H2,1-2H3/t22-,23+,29+/m0/s1
InChIKeyXWKHCDRACKWZRJ-QFWOEDSFSA-N
XLogP5.97
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 56967189) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(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(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(-c3nccs3)c2)n1.
What is the InChIKey of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XWKHCDRACKWZRJ-QFWOEDSFSA-N. The full InChI is InChI=1S/C29H27FN6O2S2/c1-17-16-40-26(33-17)23-13-22(30)15-36(23)27(37)21-11-19(10-20(12-21)25-32-8-9-39-25)24-34-35-28(38-24)29(2,31)14-18-6-4-3-5-7-18/h3-12,16,22-23H,13-15,31H2,1-2H3/t22-,23+,29+/m0/s1.
What are the key properties of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 574.71 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3-thiazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56967189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).