2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid

C25H33ClN2O4S — CID 169321054

IUPAC2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid
SMILESCc1nc(C2CCC(N3C[C@H](COCC(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)sc1C
InChIInChI=1S/C25H33ClN2O4S/c1-16-17(2)33-25(27-16)19-5-9-21(10-6-19)28-12-23(14-31-15-24(29)30)32-13-22(28)11-18-3-7-20(26)8-4-18/h3-4,7-8,19,21-23H,5-6,9-15H2,1-2H3,(H,29,30)/t19?,21?,22-,23+/m0/s1
InChIKeyQXYSWEBJAYOFPP-RRIAHRGQSA-N
MW493.07 g/mol
LogP4.85
Rot. Bonds8

About 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid

2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid (PubChem CID 169321054) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid
PubChem CID169321054
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid
SMILESCc1nc(C2CCC(N3C[C@H](COCC(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)sc1C
InChIInChI=1S/C25H33ClN2O4S/c1-16-17(2)33-25(27-16)19-5-9-21(10-6-19)28-12-23(14-31-15-24(29)30)32-13-22(28)11-18-3-7-20(26)8-4-18/h3-4,7-8,19,21-23H,5-6,9-15H2,1-2H3,(H,29,30)/t19?,21?,22-,23+/m0/s1
InChIKeyQXYSWEBJAYOFPP-RRIAHRGQSA-N
XLogP4.85
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]pentanoic acid
CID 169321038
3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid
CID 170356219
ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate
CID 170360958
(2R,5S)-5-[(4-chlorophenyl)methyl]-N-(1,5-dimethylpyrazol-3-yl)-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholine-2-carboxamide;hydrochloride
CID 169321123
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
(2R,5S)-5-[(4-chlorophenyl)methyl]-N,N-dimethyl-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 169321095
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 169321016
methyl (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 169321114
acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 161242519
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170353863

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid (CID 169321054) is 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid is Cc1nc(C2CCC(N3C[C@H](COCC(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)sc1C.
What is the InChIKey of 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid?
The InChIKey is QXYSWEBJAYOFPP-RRIAHRGQSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-16-17(2)33-25(27-16)19-5-9-21(10-6-19)28-12-23(14-31-15-24(29)30)32-13-22(28)11-18-3-7-20(26)8-4-18/h3-4,7-8,19,21-23H,5-6,9-15H2,1-2H3,(H,29,30)/t19?,21?,22-,23+/m0/s1.
What are the key properties of 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid?
2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid has a molecular weight of 493.07 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 169321054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).