[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone

C19H23NO3S — CID 42514125

IUPAC[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
SMILESCOc1cccc(O)c1CN1CCC[C@H](C(=O)c2sccc2C)C1
InChIInChI=1S/C19H23NO3S/c1-13-8-10-24-19(13)18(22)14-5-4-9-20(11-14)12-15-16(21)6-3-7-17(15)23-2/h3,6-8,10,14,21H,4-5,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyWRHNTUPNCQEWMM-AWEZNQCLSA-N
MW345.46 g/mol
LogP3.87
Rot. Bonds5

About [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone

[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 42514125) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID42514125
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
SMILESCOc1cccc(O)c1CN1CCC[C@H](C(=O)c2sccc2C)C1
InChIInChI=1S/C19H23NO3S/c1-13-8-10-24-19(13)18(22)14-5-4-9-20(11-14)12-15-16(21)6-3-7-17(15)23-2/h3,6-8,10,14,21H,4-5,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyWRHNTUPNCQEWMM-AWEZNQCLSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
[(3S)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 25381246
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 45232578
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100778330
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
CID 45217033
(3S)-1-[(4-chlorophenyl)methyl]-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 100777606
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone (CID 42514125) is [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone is COc1cccc(O)c1CN1CCC[C@H](C(=O)c2sccc2C)C1.
What is the InChIKey of [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is WRHNTUPNCQEWMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-13-8-10-24-19(13)18(22)14-5-4-9-20(11-14)12-15-16(21)6-3-7-17(15)23-2/h3,6-8,10,14,21H,4-5,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
[(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 345.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 42514125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).