[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H28N2O4S — CID 11932579

IUPAC[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-7-6-9-19(15(14)2)24-21(25)12-28-22(26)18-8-4-5-10-20(18)27-11-17-13-29-16(3)23-17/h4-5,8,10,13-15,19H,6-7,9,11-12H2,1-3H3,(H,24,25)/t14-,15-,19-/m0/s1
InChIKeyYPBBRGNTHWOEOJ-DOXZYTNZSA-N
MW416.54 g/mol
LogP4.13
Rot. Bonds7

About [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 11932579) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID11932579
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cs1
InChIInChI=1S/C22H28N2O4S/c1-14-7-6-9-19(15(14)2)24-21(25)12-28-22(26)18-8-4-5-10-20(18)27-11-17-13-29-16(3)23-17/h4-5,8,10,13-15,19H,6-7,9,11-12H2,1-3H3,(H,24,25)/t14-,15-,19-/m0/s1
InChIKeyYPBBRGNTHWOEOJ-DOXZYTNZSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731788
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731831
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932583
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731957
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732248
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732141
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 11932579) is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccccc2C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cs1.
What is the InChIKey of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is YPBBRGNTHWOEOJ-DOXZYTNZSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-14-7-6-9-19(15(14)2)24-21(25)12-28-22(26)18-8-4-5-10-20(18)27-11-17-13-29-16(3)23-17/h4-5,8,10,13-15,19H,6-7,9,11-12H2,1-3H3,(H,24,25)/t14-,15-,19-/m0/s1.
What are the key properties of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 416.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 11932579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).