[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C16H27N3O3S — CID 133118347

IUPAC[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2csc(C)n2)C1
InChIInChI=1S/C16H27N3O3S/c1-12-17-15(11-23-12)16(21)19-8-13(6-14(9-19)10-20)7-18(2)4-5-22-3/h11,13-14,20H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyWYOQVGHZHURRSH-UONOGXRCSA-N
MW341.48 g/mol
LogP1.10
Rot. Bonds7

About [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 133118347) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID133118347
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2csc(C)n2)C1
InChIInChI=1S/C16H27N3O3S/c1-12-17-15(11-23-12)16(21)19-8-13(6-14(9-19)10-20)7-18(2)4-5-22-3/h11,13-14,20H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyWYOQVGHZHURRSH-UONOGXRCSA-N
XLogP1.10
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72898802
(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72881136
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72920743
(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 70762995
[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 72939430
(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72869701
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 133109393
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135113927
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
[(3S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 72883892
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80667838

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 133118347) is [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2csc(C)n2)C1.
What is the InChIKey of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is WYOQVGHZHURRSH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-12-17-15(11-23-12)16(21)19-8-13(6-14(9-19)10-20)7-18(2)4-5-22-3/h11,13-14,20H,4-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 341.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 133118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).