3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

C17H19N3O2S — CID 171299136

IUPAC3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESCOc1ccc(C#N)c([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C17H19N3O2S/c1-22-13-5-4-12(11-18)15(17(13)21)16(14-3-2-10-23-14)20-8-6-19-7-9-20/h2-5,10,16,19,21H,6-9H2,1H3/t16-/m0/s1
InChIKeyLJDOVRXTQKJMAF-INIZCTEOSA-N
MW329.43 g/mol
LogP2.33
Rot. Bonds4

About 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (PubChem CID 171299136) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
PubChem CID171299136
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESCOc1ccc(C#N)c([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C17H19N3O2S/c1-22-13-5-4-12(11-18)15(17(13)21)16(14-3-2-10-23-14)20-8-6-19-7-9-20/h2-5,10,16,19,21H,6-9H2,1H3/t16-/m0/s1
InChIKeyLJDOVRXTQKJMAF-INIZCTEOSA-N
XLogP2.33
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
1-[(S)-(2,6-dimethoxy-4-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171296575
1-[(R)-(2,6-difluoro-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171181458
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171282069
1-[(S)-(2-methoxynaphthalen-1-yl)-thiophen-2-ylmethyl]piperazine
CID 171294727
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
CID 171299145
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171301619
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171290700

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The IUPAC name of 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (CID 171299136) is 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is COc1ccc(C#N)c([C@H](c2cccs2)N2CCNCC2)c1O.
What is the InChIKey of 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The InChIKey is LJDOVRXTQKJMAF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-22-13-5-4-12(11-18)15(17(13)21)16(14-3-2-10-23-14)20-8-6-19-7-9-20/h2-5,10,16,19,21H,6-9H2,1H3/t16-/m0/s1.
What are the key properties of 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile has a molecular weight of 329.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is sourced from PubChem (CID 171299136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).