[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone

C16H27N3O3S — CID 72868948

IUPAC[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2csc(CN(C)C)n2)C[C@H]1C
InChIInChI=1S/C16H27N3O3S/c1-12-9-19(7-5-16(12,21)6-8-22-4)15(20)13-11-23-14(17-13)10-18(2)3/h11-12,21H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyJUGBWGWXPWDYEU-MLGOLLRUSA-N
MW341.48 g/mol
LogP1.45
Rot. Bonds6

About [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone (PubChem CID 72868948) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
PubChem CID72868948
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2csc(CN(C)C)n2)C[C@H]1C
InChIInChI=1S/C16H27N3O3S/c1-12-9-19(7-5-16(12,21)6-8-22-4)15(20)13-11-23-14(17-13)10-18(2)3/h11-12,21H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyJUGBWGWXPWDYEU-MLGOLLRUSA-N
XLogP1.45
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R*,4R*)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol
CID 72857839
{(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol
CID 72894631
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-piperidinol
CID 72902967
(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(1,3-thiazol-4-yl)methanone
CID 118739126
(3S*,4R*)-4-(hydroxymethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinol
CID 56916632
(3R*,4R*)-3-cyclobutyl-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-methyl-3-pyrrolidinol
CID 72838482
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 72843226
(3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72861374
(1R*,3S*)-7-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72941082
[2-(2-Methylpropyl)-1,3-thiazol-4-yl]-(1,3-oxazinan-3-yl)methanone
CID 136542934
[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 164632449
[3-(Methoxymethyl)piperidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 136535239

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone (CID 72868948) is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone is COCC[C@]1(O)CCN(C(=O)c2csc(CN(C)C)n2)C[C@H]1C.
What is the InChIKey of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone?
The InChIKey is JUGBWGWXPWDYEU-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-12-9-19(7-5-16(12,21)6-8-22-4)15(20)13-11-23-14(17-13)10-18(2)3/h11-12,21H,5-10H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone?
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 72868948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).