methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate

C21H26N2O4S — CID 121305883

IUPACmethyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C
InChIInChI=1S/C21H26N2O4S/c1-13-9-10-14(17-11-18(28-22-17)21(2,3)26)12-23(13)19(24)15-7-5-6-8-16(15)20(25)27-4/h5-8,11,13-14,26H,9-10,12H2,1-4H3/t13-,14-/m1/s1
InChIKeyDZUYOADSIIPLCG-ZIAGYGMSSA-N
MW402.52 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate

methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate (PubChem CID 121305883) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate
PubChem CID121305883
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C
InChIInChI=1S/C21H26N2O4S/c1-13-9-10-14(17-11-18(28-22-17)21(2,3)26)12-23(13)19(24)15-7-5-6-8-16(15)20(25)27-4/h5-8,11,13-14,26H,9-10,12H2,1-4H3/t13-,14-/m1/s1
InChIKeyDZUYOADSIIPLCG-ZIAGYGMSSA-N
XLogP3.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 121305901
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 121314580
[(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid
CID 145074362
sodium;hydride;[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;iodomethane;[(2R,5R)-5-[5-(2-methoxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 159115643
[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;methyl 5-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate;bromide
CID 159486748
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
(2-aminophenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 145074212
[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146157833
(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 121305970
[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
CID 121344716
methyl 2-(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)benzoate
CID 119103036

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate (CID 121305883) is methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate?
The InChIKey is DZUYOADSIIPLCG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13-9-10-14(17-11-18(28-22-17)21(2,3)26)12-23(13)19(24)15-7-5-6-8-16(15)20(25)27-4/h5-8,11,13-14,26H,9-10,12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate?
methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 121305883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).