3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

C23H25NO3S — CID 71586086

IUPAC3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C23H25NO3S/c25-23(26-16-6-9-17-7-2-1-3-8-17)22-21(27-18-12-14-24-15-13-18)19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18,24H,6,9,12-16H2
InChIKeyOSUAXRMAMVNABM-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.82
Rot. Bonds7

About 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate

3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 71586086) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
PubChem CID71586086
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
SMILESO=C(OCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
InChIInChI=1S/C23H25NO3S/c25-23(26-16-6-9-17-7-2-1-3-8-17)22-21(27-18-12-14-24-15-13-18)19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18,24H,6,9,12-16H2
InChIKeyOSUAXRMAMVNABM-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxybenzyl 3-(Piperidin-4-Yloxy)-1-Benzothiophene-2-Carboxylate
CID 70678410
2-(3-Methoxyphenyl)ethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586087
Phenethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586089
2-Phenoxyethyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate
CID 71586185
2-(3,5-Dimethoxyphenyl)ethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586380
(3-Methoxyphenyl)methyl 3-piperidin-4-yloxythiophene-2-carboxylate
CID 89614977
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-phenylmethoxy-1-benzothiophen-2-yl)methanone
CID 137661487
Ethyl 3-(piperidin-4-yloxy)benzo[b]thiophene-2-carboxylate
CID 71545383
Benzyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71545388
N-benzyl-3-(4-piperidyloxy)benzothiophene-2-carboxamide
CID 71545543
N-[(3-methoxyphenyl)methyl]-3-(4-piperidyloxy)benzothiophene-2-carboxamide
CID 71545544
N-(3-phenylpropyl)-3-piperidin-4-yloxy-1-benzothiophene-2-carboxamide
CID 71586090

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate (CID 71586086) is 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is O=C(OCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1.
What is the InChIKey of 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is OSUAXRMAMVNABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c25-23(26-16-6-9-17-7-2-1-3-8-17)22-21(27-18-12-14-24-15-13-18)19-10-4-5-11-20(19)28-22/h1-5,7-8,10-11,18,24H,6,9,12-16H2.
What are the key properties of 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate?
3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-piperidin-4-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).