2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide

C20H27N3O3S — CID 163177193

IUPAC2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC[C@@H]1CN(Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)Nc1nccs1
InChIInChI=1S/C20H27N3O3S/c1-3-14-12-23(13-16-4-5-17(26-2)11-18(16)24)8-6-15(14)10-19(25)22-20-21-7-9-27-20/h4-5,7,9,11,14-15,24H,3,6,8,10,12-13H2,1-2H3,(H,21,22,25)/t14-,15+/m1/s1
InChIKeyXSTRUUDBKGTGCT-CABCVRRESA-N
MW389.52 g/mol
LogP3.73
Rot. Bonds7

About 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 163177193) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID163177193
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC[C@@H]1CN(Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)Nc1nccs1
InChIInChI=1S/C20H27N3O3S/c1-3-14-12-23(13-16-4-5-17(26-2)11-18(16)24)8-6-15(14)10-19(25)22-20-21-7-9-27-20/h4-5,7,9,11,14-15,24H,3,6,8,10,12-13H2,1-2H3,(H,21,22,25)/t14-,15+/m1/s1
InChIKeyXSTRUUDBKGTGCT-CABCVRRESA-N
XLogP3.73
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 73149093
2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)acetamide
CID 163139330
1-[2-[3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 73149300
2-[(3S,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 163119144
2-[(3R,4S)-3-ethyl-1-(furan-2-carbonyl)piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 11911985
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
2-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 770967
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
1-[(2-hydroxy-4,5-dimethylphenyl)methyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 51092852
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 163177193) is 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is CC[C@@H]1CN(Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)Nc1nccs1.
What is the InChIKey of 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XSTRUUDBKGTGCT-CABCVRRESA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-14-12-23(13-16-4-5-17(26-2)11-18(16)24)8-6-15(14)10-19(25)22-20-21-7-9-27-20/h4-5,7,9,11,14-15,24H,3,6,8,10,12-13H2,1-2H3,(H,21,22,25)/t14-,15+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 389.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 163177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).