3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C19H21FN2OS — CID 131938348

IUPAC3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H21FN2OS/c20-18-5-3-16(4-6-18)13-21-7-9-22(10-8-21)14-19-12-17(15-24-19)2-1-11-23/h3-6,12,15,23H,7-11,13-14H2
InChIKeyPQSBEBXREXWRPX-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.55
Rot. Bonds4

About 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131938348) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131938348
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H21FN2OS/c20-18-5-3-16(4-6-18)13-21-7-9-22(10-8-21)14-19-12-17(15-24-19)2-1-11-23/h3-6,12,15,23H,7-11,13-14H2
InChIKeyPQSBEBXREXWRPX-UHFFFAOYSA-N
XLogP2.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{1-(4-Methylbenzyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol
CID 16188240
2-{1-Benzyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl}ethanol
CID 16191077
4-(5-{[3-(2-Hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
CID 16192000
2-[4-(4-Ethynylbenzyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16189900
4-(5-{[4-Benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16191200
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol
CID 16187846
2-[1-Benzyl-4-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 16192245
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol
CID 16192418
({1-[2-(2-Fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine
CID 42457179
1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168269702
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168270792
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168274531

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131938348) is 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is PQSBEBXREXWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-18-5-3-16(4-6-18)13-21-7-9-22(10-8-21)14-19-12-17(15-24-19)2-1-11-23/h3-6,12,15,23H,7-11,13-14H2.
What are the key properties of 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 344.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131938348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).