3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol

C21H25FN2OS — CID 45236408

IUPAC3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C21H25FN2OS/c1-23(16-20-11-10-19(26-20)8-5-13-25)18-7-4-12-24(15-18)14-17-6-2-3-9-21(17)22/h2-3,6,9-11,18,25H,4,7,12-16H2,1H3
InChIKeyKNJXQQJUCIYOLZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.33
Rot. Bonds5

About 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 45236408) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID45236408
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)s1)C1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C21H25FN2OS/c1-23(16-20-11-10-19(26-20)8-5-13-25)18-7-4-12-24(15-18)14-17-6-2-3-9-21(17)22/h2-3,6,9-11,18,25H,4,7,12-16H2,1H3
InChIKeyKNJXQQJUCIYOLZ-UHFFFAOYSA-N
XLogP3.33
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 45236408) is 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)s1)C1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is KNJXQQJUCIYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-23(16-20-11-10-19(26-20)8-5-13-25)18-7-4-12-24(15-18)14-17-6-2-3-9-21(17)22/h2-3,6,9-11,18,25H,4,7,12-16H2,1H3.
What are the key properties of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 372.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 45236408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).