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

C16H16N4O2 — CID 129247135

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
SMILESN#CN1CCC(CNC(=O)c2ncc(-c3ccccc3)o2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)
InChIKeyWNAHDZPGZVLNKT-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.87
Rot. Bonds4

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

N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide (PubChem CID 129247135) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
PubChem CID129247135
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
SMILESN#CN1CCC(CNC(=O)c2ncc(-c3ccccc3)o2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)
InChIKeyWNAHDZPGZVLNKT-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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Related Compounds

N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129247026
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 59923485
(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
CID 159127690
1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 139469230
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 129246902
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 129246827
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
5-(5-cyano-2-cyclopropylphenyl)-N-(1-cyanopyrrolidin-3-yl)-1,3-oxazole-2-carboxamide
CID 168909070

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide (CID 129247135) is N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide is N#CN1CCC(CNC(=O)c2ncc(-c3ccccc3)o2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide?
The InChIKey is WNAHDZPGZVLNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)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]-5-phenyl-1,3-oxazole-2-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-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]-5-phenyl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 129247135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).