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

C23H20N4O2 — CID 45271021

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N4O2/c24-11-13-26-23(29)21(27-22(28)18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)20-10-5-12-25-16-20/h1-10,12,14,16,21H,13,15H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeySICDLTCNPWGIKJ-NRFANRHFSA-N
MW384.44 g/mol
LogP2.73
Rot. Bonds7

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

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide (PubChem CID 45271021) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide
PubChem CID45271021
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N4O2/c24-11-13-26-23(29)21(27-22(28)18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)20-10-5-12-25-16-20/h1-10,12,14,16,21H,13,15H2,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeySICDLTCNPWGIKJ-NRFANRHFSA-N
XLogP2.73
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23648309

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide (CID 45271021) is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide is N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide?
The InChIKey is SICDLTCNPWGIKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-11-13-26-23(29)21(27-22(28)18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)20-10-5-12-25-16-20/h1-10,12,14,16,21H,13,15H2,(H,26,29)(H,27,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide has a molecular weight of 384.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridin-3-ylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 45271021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).