2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile

C17H19N3OS — CID 111469503

IUPAC2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2cccs2)ccc1N1CCC(O)CC1
InChIInChI=1S/C17H19N3OS/c18-11-13-10-14(19-12-16-2-1-9-22-16)3-4-17(13)20-7-5-15(21)6-8-20/h1-4,9-10,15,19,21H,5-8,12H2
InChIKeyQRJRVZDRDSKFRX-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.19
Rot. Bonds4

About 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile (PubChem CID 111469503) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
PubChem CID111469503
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2cccs2)ccc1N1CCC(O)CC1
InChIInChI=1S/C17H19N3OS/c18-11-13-10-14(19-12-16-2-1-9-22-16)3-4-17(13)20-7-5-15(21)6-8-20/h1-4,9-10,15,19,21H,5-8,12H2
InChIKeyQRJRVZDRDSKFRX-UHFFFAOYSA-N
XLogP3.19
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 111469495
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490
2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
CID 133324910
1-[2-fluoro-4-[(thiophen-2-ylmethylamino)methyl]phenyl]piperidin-4-ol
CID 110905906
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133403463
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile (CID 111469503) is 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile is N#Cc1cc(NCc2cccs2)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile?
The InChIKey is QRJRVZDRDSKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c18-11-13-10-14(19-12-16-2-1-9-22-16)3-4-17(13)20-7-5-15(21)6-8-20/h1-4,9-10,15,19,21H,5-8,12H2.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile has a molecular weight of 313.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 111469503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).