3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine

C19H27FN2OS — CID 70668919

IUPAC3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(C2CC=C(CCCCCF)S2)c1
InChIInChI=1S/C19H27FN2OS/c1-22-10-8-16(22)14-23-17-11-15(12-21-13-17)19-7-6-18(24-19)5-3-2-4-9-20/h6,11-13,16,19H,2-5,7-10,14H2,1H3/t16-,19?/m0/s1
InChIKeyQUMCKZYXBGQHQQ-UCFFOFKASA-N
MW350.50 g/mol
LogP4.76
Rot. Bonds9

About 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine

3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (PubChem CID 70668919) has the molecular formula C19H27FN2OS and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
PubChem CID70668919
Molecular FormulaC19H27FN2OS
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC Name3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(C2CC=C(CCCCCF)S2)c1
InChIInChI=1S/C19H27FN2OS/c1-22-10-8-16(22)14-23-17-11-15(12-21-13-17)19-7-6-18(24-19)5-3-2-4-9-20/h6,11-13,16,19H,2-5,7-10,14H2,1H3/t16-,19?/m0/s1
InChIKeyQUMCKZYXBGQHQQ-UCFFOFKASA-N
XLogP4.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (CID 70668919) is 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is CN1CC[C@H]1COc1cncc(C2CC=C(CCCCCF)S2)c1.
What is the InChIKey of 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The InChIKey is QUMCKZYXBGQHQQ-UCFFOFKASA-N. The full InChI is InChI=1S/C19H27FN2OS/c1-22-10-8-16(22)14-23-17-11-15(12-21-13-17)19-7-6-18(24-19)5-3-2-4-9-20/h6,11-13,16,19H,2-5,7-10,14H2,1H3/t16-,19?/m0/s1.
What are the key properties of 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine has a molecular weight of 350.50 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoropentyl)-2,3-dihydrothiophen-2-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 70668919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).