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

C20H23FN2OS — CID 29151911

IUPAC3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN[C@H]2CCCN(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/t18-/m0/s1
InChIKeyZNSGUEHLTQHBFJ-SFHVURJKSA-N
MW358.48 g/mol
LogP2.99
Rot. Bonds5

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

3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 29151911) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID29151911
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN[C@H]2CCCN(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/t18-/m0/s1
InChIKeyZNSGUEHLTQHBFJ-SFHVURJKSA-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'}

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

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Related Compounds

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4-(5-{[4-Benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16191200
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
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4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol
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CID 16192245
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol
CID 16192418
N-(2-phenylethyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 166630597
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 166634323
1-{[5-(2-Fluorophenyl)thiophen-2-yl]methyl}piperazine
CID 28818943
1-[(R)-2-{[(p-fluorophenyl)methyl]carbamoylcarbonylamino}-1-(3-thienyl)ethyl]-4-methylpiperazine
CID 30605470
1-(4-Fluorobenzyl)-3-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 29151911) is 3-[5-[[[(3S)-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-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN[C@H]2CCCN(Cc3ccccc3F)C2)c1.
What is the InChIKey of 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is ZNSGUEHLTQHBFJ-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of 3-[5-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[[(3S)-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-[[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 29151911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).