3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid

C20H27NO4S — CID 69467936

IUPAC3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid
SMILESCOCCCC[C@@](O)(c1cc2ccccc2s1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C20H27NO4S/c1-25-12-5-4-10-20(24,16-8-6-11-21(14-16)19(22)23)18-13-15-7-2-3-9-17(15)26-18/h2-3,7,9,13,16,24H,4-6,8,10-12,14H2,1H3,(H,22,23)/t16?,20-/m0/s1
InChIKeyGFNKSAZDCLHCSK-FZCLLLDFSA-N
MW377.51 g/mol
LogP4.30
Rot. Bonds7

About 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid

3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid (PubChem CID 69467936) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid
PubChem CID69467936
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid
SMILESCOCCCC[C@@](O)(c1cc2ccccc2s1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C20H27NO4S/c1-25-12-5-4-10-20(24,16-8-6-11-21(14-16)19(22)23)18-13-15-7-2-3-9-17(15)26-18/h2-3,7,9,13,16,24H,4-6,8,10-12,14H2,1H3,(H,22,23)/t16?,20-/m0/s1
InChIKeyGFNKSAZDCLHCSK-FZCLLLDFSA-N
XLogP4.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.30
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

(3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190967
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-piperidin-2-ylpentan-1-ol
CID 141142715
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
CID 67192556
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993137
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid (CID 69467936) is 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid is COCCCC[C@@](O)(c1cc2ccccc2s1)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid?
The InChIKey is GFNKSAZDCLHCSK-FZCLLLDFSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-25-12-5-4-10-20(24,16-8-6-11-21(14-16)19(22)23)18-13-15-7-2-3-9-17(15)26-18/h2-3,7,9,13,16,24H,4-6,8,10-12,14H2,1H3,(H,22,23)/t16?,20-/m0/s1.
What are the key properties of 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid?
3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid has a molecular weight of 377.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69467936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).