[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H22N2O4S — CID 8732038

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C22H22N2O4S/c1-14-7-6-8-17(11-14)24-21(25)15(2)28-22(26)19-9-4-5-10-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyRBOYOIKTCCXYJN-OAHLLOKOSA-N
MW410.50 g/mol
LogP4.52
Rot. Bonds7

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 8732038) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID8732038
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C22H22N2O4S/c1-14-7-6-8-17(11-14)24-21(25)15(2)28-22(26)19-9-4-5-10-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyRBOYOIKTCCXYJN-OAHLLOKOSA-N
XLogP4.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731967
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731964
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8625835
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731955
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732023
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732185
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932583
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653379
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 9043710

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 8732038) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is RBOYOIKTCCXYJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-7-6-8-17(11-14)24-21(25)15(2)28-22(26)19-9-4-5-10-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8732038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).