3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

C16H17N3S — CID 171287618

IUPAC3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc([C@@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C16H17N3S/c17-12-13-3-1-4-14(11-13)16(15-5-2-10-20-15)19-8-6-18-7-9-19/h1-5,10-11,16,18H,6-9H2/t16-/m0/s1
InChIKeyJETQROUZZWPPID-INIZCTEOSA-N
MW283.40 g/mol
LogP2.61
Rot. Bonds3

About 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (PubChem CID 171287618) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
PubChem CID171287618
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc([C@@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C16H17N3S/c17-12-13-3-1-4-14(11-13)16(15-5-2-10-20-15)19-8-6-18-7-9-19/h1-5,10-11,16,18H,6-9H2/t16-/m0/s1
InChIKeyJETQROUZZWPPID-INIZCTEOSA-N
XLogP2.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 92754518
1-[(R)-(3-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 92754603
1-[(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3614145
1-[(R)-(3-iodophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280709
1-[(S)-[3-(difluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171176360
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
1-[(R)-(4-phenylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279536
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (CID 171287618) is 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is N#Cc1cccc([C@@H](c2cccs2)N2CCNCC2)c1.
What is the InChIKey of 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The InChIKey is JETQROUZZWPPID-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N3S/c17-12-13-3-1-4-14(11-13)16(15-5-2-10-20-15)19-8-6-18-7-9-19/h1-5,10-11,16,18H,6-9H2/t16-/m0/s1.
What are the key properties of 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile has a molecular weight of 283.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is sourced from PubChem (CID 171287618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).