1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

C19H25NO4S — CID 155496901

IUPAC1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cc3ccccc3s2)CC[C@H]1O
InChIInChI=1S/C19H25NO4S/c1-24-10-4-8-19(13-21)12-20(9-7-17(19)22)18(23)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11,17,21-22H,4,7-10,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyWJPSLZXJABRPGR-MJGOQNOKSA-N
MW363.48 g/mol
LogP2.51
Rot. Bonds6

About 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 155496901) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID155496901
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cc3ccccc3s2)CC[C@H]1O
InChIInChI=1S/C19H25NO4S/c1-24-10-4-8-19(13-21)12-20(9-7-17(19)22)18(23)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11,17,21-22H,4,7-10,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyWJPSLZXJABRPGR-MJGOQNOKSA-N
XLogP2.51
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Methylol-3-phenethyl-piperidino)-(2-thienyl)methanone
CID 24816681
{3-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol
CID 24790078
1-[5-[3-(Hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 24790656
N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 155530355
1-(1-Benzothiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 49792689
((3S*,5R*)-1-(1-benzothien-2-ylcarbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol
CID 72913221
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-piperidinol
CID 72933369
1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone
CID 125144435
1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone
CID 125144614
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
CID 126426167
(4-Fluoro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391872
(5-Fluoro-1-benzothiophen-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391890

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 155496901) is 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCC[C@@]1(CO)CN(C(=O)c2cc3ccccc3s2)CC[C@H]1O.
What is the InChIKey of 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is WJPSLZXJABRPGR-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-24-10-4-8-19(13-21)12-20(9-7-17(19)22)18(23)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11,17,21-22H,4,7-10,12-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 363.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155496901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).