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

C22H22N2O4S — CID 8731967

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-8-10-17(11-9-14)24-21(25)15(2)28-22(26)19-6-4-5-7-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyTZCJZUNRLYNFLS-HNNXBMFYSA-N
MW410.50 g/mol
LogP4.52
Rot. Bonds7

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 8731967) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID8731967
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-8-10-17(11-9-14)24-21(25)15(2)28-22(26)19-6-4-5-7-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyTZCJZUNRLYNFLS-HNNXBMFYSA-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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731964
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732038
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732023
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731955
[(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-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
[(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
N-(4-methylphenyl)-2-[4-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]acetamide
CID 24517627
N-(4-carbamoylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 17497709
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 8731967) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OCc2csc(C)n2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is TZCJZUNRLYNFLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-8-10-17(11-9-14)24-21(25)15(2)28-22(26)19-6-4-5-7-20(19)27-12-18-13-29-16(3)23-18/h4-11,13,15H,12H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[(2S)-1-(4-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 [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).