N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide

C22H19N5O2 — CID 45268510

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28)/t20-/m0/s1
InChIKeyBFLLOUQOWDRWQH-FQEVSTJZSA-N
MW385.43 g/mol
LogP2.12
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide (PubChem CID 45268510) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
PubChem CID45268510
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28)/t20-/m0/s1
InChIKeyBFLLOUQOWDRWQH-FQEVSTJZSA-N
XLogP2.12
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide (CID 45268510) is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide is N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The InChIKey is BFLLOUQOWDRWQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide has a molecular weight of 385.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 45268510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).