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

C22H28N2O4S — CID 11932583

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-8-4-6-10-19(14)24-21(25)15(2)28-22(26)18-9-5-7-11-20(18)27-12-17-13-29-16(3)23-17/h5,7,9,11,13-15,19H,4,6,8,10,12H2,1-3H3,(H,24,25)/t14-,15-,19+/m0/s1
InChIKeyYNQPULQPSOUSDE-YZVOILCLSA-N
MW416.54 g/mol
LogP4.27
Rot. Bonds7

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

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 11932583) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID11932583
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-8-4-6-10-19(14)24-21(25)15(2)28-22(26)18-9-5-7-11-20(18)27-12-17-13-29-16(3)23-17/h5,7,9,11,13-15,19H,4,6,8,10,12H2,1-3H3,(H,24,25)/t14-,15-,19+/m0/s1
InChIKeyYNQPULQPSOUSDE-YZVOILCLSA-N
XLogP4.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451657
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
[(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
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932579
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731955
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732185
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732038
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732023
[(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
N-[(1R,2S)-2-methylcyclohexyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9273087

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 11932583) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccccc2C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cs1.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is YNQPULQPSOUSDE-YZVOILCLSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-8-4-6-10-19(14)24-21(25)15(2)28-22(26)18-9-5-7-11-20(18)27-12-17-13-29-16(3)23-17/h5,7,9,11,13-15,19H,4,6,8,10,12H2,1-3H3,(H,24,25)/t14-,15-,19+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 416.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 11932583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).