1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine

C25H33NO2S — CID 54063970

IUPAC1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
SMILESCOC=CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C25H33NO2S/c1-27-16-8-11-22-23(26-14-6-3-7-15-26)12-13-24(22)28-18-20-17-25(29-19-20)21-9-4-2-5-10-21/h2,4-5,8-10,16-17,19,22-24H,3,6-7,11-15,18H2,1H3/t22-,23+,24+/m0/s1
InChIKeyMBRAPCMMXDVQPV-RBZQAINGSA-N
MW411.61 g/mol
LogP6.11
Rot. Bonds8

About 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine

1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine (PubChem CID 54063970) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine.

Molecular Properties

Compound Name1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
PubChem CID54063970
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
SMILESCOC=CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C25H33NO2S/c1-27-16-8-11-22-23(26-14-6-3-7-15-26)12-13-24(22)28-18-20-17-25(29-19-20)21-9-4-2-5-10-21/h2,4-5,8-10,16-17,19,22-24H,3,6-7,11-15,18H2,1H3/t22-,23+,24+/m0/s1
InChIKeyMBRAPCMMXDVQPV-RBZQAINGSA-N
XLogP6.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine?
The IUPAC name of 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine (CID 54063970) is 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine.
What is the SMILES notation for 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine?
The canonical SMILES for 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine is COC=CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1csc(-c2ccccc2)c1.
What is the InChIKey of 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine?
The InChIKey is MBRAPCMMXDVQPV-RBZQAINGSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-27-16-8-11-22-23(26-14-6-3-7-15-26)12-13-24(22)28-18-20-17-25(29-19-20)21-9-4-2-5-10-21/h2,4-5,8-10,16-17,19,22-24H,3,6-7,11-15,18H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine?
1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine has a molecular weight of 411.61 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine is sourced from PubChem (CID 54063970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).