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

C20H23FN2OS — CID 45197111

IUPAC3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNC2CCCN(Cc3ccccc3F)C2)c1
InChIInChI=1S/C20H23FN2OS/c21-20-8-2-1-6-17(20)13-23-9-3-7-18(14-23)22-12-19-11-16(15-25-19)5-4-10-24/h1-2,6,8,11,15,18,22,24H,3,7,9-10,12-14H2
InChIKeyZNSGUEHLTQHBFJ-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.99
Rot. Bonds5

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

3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 45197111) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID45197111
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNC2CCCN(Cc3ccccc3F)C2)c1
InChIInChI=1S/C20H23FN2OS/c21-20-8-2-1-6-17(20)13-23-9-3-7-18(14-23)22-12-19-11-16(15-25-19)5-4-10-24/h1-2,6,8,11,15,18,22,24H,3,7,9-10,12-14H2
InChIKeyZNSGUEHLTQHBFJ-UHFFFAOYSA-N
XLogP2.99
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
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]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 45197111) is 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CNC2CCCN(Cc3ccccc3F)C2)c1.
What is the InChIKey of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is ZNSGUEHLTQHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c21-20-8-2-1-6-17(20)13-23-9-3-7-18(14-23)22-12-19-11-16(15-25-19)5-4-10-24/h1-2,6,8,11,15,18,22,24H,3,7,9-10,12-14H2.
What are the key properties of 3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 358.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 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]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 45197111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).