2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile

C24H21N5OS — CID 133324910

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2nc(-c3cccs3)nc3ccccc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C24H21N5OS/c25-15-16-14-17(7-8-21(16)29-11-9-18(30)10-12-29)26-23-19-4-1-2-5-20(19)27-24(28-23)22-6-3-13-31-22/h1-8,13-14,18,30H,9-12H2,(H,26,27,28)
InChIKeyHBKJZIVXBIHTCQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.93
Rot. Bonds4

About 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile (PubChem CID 133324910) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
PubChem CID133324910
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2nc(-c3cccs3)nc3ccccc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C24H21N5OS/c25-15-16-14-17(7-8-21(16)29-11-9-18(30)10-12-29)26-23-19-4-1-2-5-20(19)27-24(28-23)22-6-3-13-31-22/h1-8,13-14,18,30H,9-12H2,(H,26,27,28)
InChIKeyHBKJZIVXBIHTCQ-UHFFFAOYSA-N
XLogP4.93
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133403463
4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
CID 91964343
2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 133324876
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
2-thiophen-2-ylquinazoline-4-carbonitrile
CID 166594802
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-2-thiophen-2-ylquinazolin-4-amine
CID 60507159
2-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanol
CID 133281392
N-(2,4-dimethylphenyl)-2-thiophen-2-ylquinazolin-4-amine
CID 91964365
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile (CID 133324910) is 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile is N#Cc1cc(Nc2nc(-c3cccs3)nc3ccccc23)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile?
The InChIKey is HBKJZIVXBIHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c25-15-16-14-17(7-8-21(16)29-11-9-18(30)10-12-29)26-23-19-4-1-2-5-20(19)27-24(28-23)22-6-3-13-31-22/h1-8,13-14,18,30H,9-12H2,(H,26,27,28).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile has a molecular weight of 427.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133324910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).