[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C21H26N2O4S — CID 8731831

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cs1
InChIInChI=1S/C21H26N2O4S/c1-14-7-6-8-15(2)23(14)20(24)12-27-21(25)18-9-4-5-10-19(18)26-11-17-13-28-16(3)22-17/h4-5,9-10,13-15H,6-8,11-12H2,1-3H3/t14-,15+
InChIKeyZAWVPQZZGHKJEQ-GASCZTMLSA-N
MW402.52 g/mol
LogP3.98
Rot. Bonds6

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 8731831) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID8731831
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cs1
InChIInChI=1S/C21H26N2O4S/c1-14-7-6-8-15(2)23(14)20(24)12-27-21(25)18-9-4-5-10-19(18)26-11-17-13-28-16(3)22-17/h4-5,9-10,13-15H,6-8,11-12H2,1-3H3/t14-,15+
InChIKeyZAWVPQZZGHKJEQ-GASCZTMLSA-N
XLogP3.98
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731896
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731788
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932579
[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731957
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732248
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732141
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
(4-methoxycarbonylphenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731714
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932583
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732218
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 8731831) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccccc2C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cs1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is ZAWVPQZZGHKJEQ-GASCZTMLSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-7-6-8-15(2)23(14)20(24)12-27-21(25)18-9-4-5-10-19(18)26-11-17-13-28-16(3)22-17/h4-5,9-10,13-15H,6-8,11-12H2,1-3H3/t14-,15+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8731831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).