(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol

C19H27NO2S — CID 59382913

IUPAC(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1cc2ccccc2s1)[C@@H]1CCCNC1
InChIInChI=1S/C19H27NO2S/c1-22-12-5-4-10-19(21,16-8-6-11-20-14-16)18-13-15-7-2-3-9-17(15)23-18/h2-3,7,9,13,16,20-21H,4-6,8,10-12,14H2,1H3/t16-,19+/m1/s1
InChIKeyXEDCGPMOAILOGM-APWZRJJASA-N
MW333.50 g/mol
LogP3.91
Rot. Bonds7

About (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol

(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol (PubChem CID 59382913) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
PubChem CID59382913
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
SMILESCOCCCC[C@@](O)(c1cc2ccccc2s1)[C@@H]1CCCNC1
InChIInChI=1S/C19H27NO2S/c1-22-12-5-4-10-19(21,16-8-6-11-20-14-16)18-13-15-7-2-3-9-17(15)23-18/h2-3,7,9,13,16,20-21H,4-6,8,10-12,14H2,1H3/t16-,19+/m1/s1
InChIKeyXEDCGPMOAILOGM-APWZRJJASA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-piperidin-2-ylpentan-1-ol
CID 141142715
3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid
CID 69467936
(1S)-5-methoxy-1-piperidin-3-yl-1-(2-trimethylsilyl-1-benzothiophen-4-yl)pentan-1-ol
CID 67189286
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
(1S)-1-(3-ethylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67188318
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 68849093
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013
(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
CID 68992484
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191338
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol (CID 59382913) is (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol.
What is the SMILES notation for (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The canonical SMILES for (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol is COCCCC[C@@](O)(c1cc2ccccc2s1)[C@@H]1CCCNC1.
What is the InChIKey of (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol?
The InChIKey is XEDCGPMOAILOGM-APWZRJJASA-N. The full InChI is InChI=1S/C19H27NO2S/c1-22-12-5-4-10-19(21,16-8-6-11-20-14-16)18-13-15-7-2-3-9-17(15)23-18/h2-3,7,9,13,16,20-21H,4-6,8,10-12,14H2,1H3/t16-,19+/m1/s1.
What are the key properties of (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol?
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol has a molecular weight of 333.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol is sourced from PubChem (CID 59382913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).