2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride

C16H19Cl2N3OS — CID 171299617

IUPAC2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccc([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C16H17N3OS.2ClH/c17-11-12-3-1-4-13(16(12)20)15(14-5-2-10-21-14)19-8-6-18-7-9-19;;/h1-5,10,15,18,20H,6-9H2;2*1H/t15-;;/m1../s1
InChIKeyGPZRFONAONSSRE-QCUBGVIVSA-N
MW372.32 g/mol
LogP3.16
Rot. Bonds3

About 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride

2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride (PubChem CID 171299617) has the molecular formula C16H19Cl2N3OS and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
PubChem CID171299617
Molecular FormulaC16H19Cl2N3OS
Molecular Weight372.32 g/mol
Exact Mass371.06
IUPAC Name2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccc([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C16H17N3OS.2ClH/c17-11-12-3-1-4-13(16(12)20)15(14-5-2-10-21-14)19-8-6-18-7-9-19;;/h1-5,10,15,18,20H,6-9H2;2*1H/t15-;;/m1../s1
InChIKeyGPZRFONAONSSRE-QCUBGVIVSA-N
XLogP3.16
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
CID 171286810
2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171300376
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299136
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259250
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171300977
2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
CID 171299620
3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171287618
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
2,4-dichloro-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171272195

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride (CID 171299617) is 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1cccc([C@H](c2cccs2)N2CCNCC2)c1O.
What is the InChIKey of 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride?
The InChIKey is GPZRFONAONSSRE-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H17N3OS.2ClH/c17-11-12-3-1-4-13(16(12)20)15(14-5-2-10-21-14)19-8-6-18-7-9-19;;/h1-5,10,15,18,20H,6-9H2;2*1H/t15-;;/m1../s1.
What are the key properties of 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride?
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride has a molecular weight of 372.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171299617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).