N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide

C16H16N4O2 — CID 129246993

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESN#CN1CCC(CNC(=O)c2cnc(-c3ccccc3)o2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)14-9-19-16(22-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)
InChIKeyFVJOTUZVSOJFAZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.87
Rot. Bonds4

About N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide

N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 129246993) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
PubChem CID129246993
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESN#CN1CCC(CNC(=O)c2cnc(-c3ccccc3)o2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)14-9-19-16(22-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)
InChIKeyFVJOTUZVSOJFAZ-UHFFFAOYSA-N
XLogP1.87
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide (CID 129246993) is N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide is N#CN1CCC(CNC(=O)c2cnc(-c3ccccc3)o2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The InChIKey is FVJOTUZVSOJFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)14-9-19-16(22-14)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21).
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanopyrrolidin-3-yl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 129246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).