[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C23H23FN2O3S — CID 2105839

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1
InChIInChI=1S/C23H23FN2O3S/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)29-12-17-13-30-22(25-17)16-10-8-15(3)9-11-16/h4-11,13-14,20H,12H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyMBJZLDTZCLXSKT-HXUWFJFHSA-N
MW426.51 g/mol
LogP4.76
Rot. Bonds7

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2105839) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2105839
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1
InChIInChI=1S/C23H23FN2O3S/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)29-12-17-13-30-22(25-17)16-10-8-15(3)9-11-16/h4-11,13-14,20H,12H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyMBJZLDTZCLXSKT-HXUWFJFHSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
CID 31276749
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818773
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 55941364
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
2-fluoro-N-[(2R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679243

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 2105839) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is Cc1ccc(-c2nc(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is MBJZLDTZCLXSKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-14(2)20(26-21(27)18-6-4-5-7-19(18)24)23(28)29-12-17-13-30-22(25-17)16-10-8-15(3)9-11-16/h4-11,13-14,20H,12H2,1-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 426.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2105839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).