[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

C22H21FN2O3S — CID 9309925

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)O[C@@H](C)C(=O)NCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H21FN2O3S/c1-14-4-3-5-17(10-14)22-25-19(13-29-22)11-20(26)28-15(2)21(27)24-12-16-6-8-18(23)9-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZWUIGIBHKWEYFM-HNNXBMFYSA-N
MW412.49 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 9309925) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID9309925
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)O[C@@H](C)C(=O)NCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H21FN2O3S/c1-14-4-3-5-17(10-14)22-25-19(13-29-22)11-20(26)28-15(2)21(27)24-12-16-6-8-18(23)9-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZWUIGIBHKWEYFM-HNNXBMFYSA-N
XLogP4.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997632
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307468
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309910
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307418
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129846
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997652
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870763
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 51874973
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 9309925) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1cccc(-c2nc(CC(=O)O[C@@H](C)C(=O)NCc3ccc(F)cc3)cs2)c1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is ZWUIGIBHKWEYFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-4-3-5-17(10-14)22-25-19(13-29-22)11-20(26)28-15(2)21(27)24-12-16-6-8-18(23)9-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9309925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).