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

C22H28N2O4S — CID 55451657

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-7-4-5-10-20(14)24-21(25)15(2)28-22(26)17-8-6-9-19(11-17)27-12-18-13-29-16(3)23-18/h6,8-9,11,13-15,20H,4-5,7,10,12H2,1-3H3,(H,24,25)
InChIKeyMDMJZXRREIKGMK-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.27
Rot. Bonds7

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

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 55451657) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID55451657
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-7-4-5-10-20(14)24-21(25)15(2)28-22(26)17-8-6-9-19(11-17)27-12-18-13-29-16(3)23-18/h6,8-9,11,13-15,20H,4-5,7,10,12H2,1-3H3,(H,24,25)
InChIKeyMDMJZXRREIKGMK-UHFFFAOYSA-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 [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932583
N-[(1R,2S)-2-methylcyclohexyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9273087
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646820
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 55533835
N-[2-(aminomethyl)cyclohexyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 119611426
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 24980828
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608884
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7269971
N-(1-acetylpiperidin-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46657248
N-(4-aminocyclohexyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride
CID 119477541
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 55451657) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)cs1.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is MDMJZXRREIKGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-7-4-5-10-20(14)24-21(25)15(2)28-22(26)17-8-6-9-19(11-17)27-12-18-13-29-16(3)23-18/h6,8-9,11,13-15,20H,4-5,7,10,12H2,1-3H3,(H,24,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(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 [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55451657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).