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

C16H16N4O2 — CID 129247026

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)9-18-16(21)14-8-15(22-19-14)13-4-2-1-3-5-13/h1-5,8,12H,6-7,9-10H2,(H,18,21)
InChIKeyWZQZWLZAOZXBGK-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.87
Rot. Bonds4

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

N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 129247026) 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-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID129247026
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)9-18-16(21)14-8-15(22-19-14)13-4-2-1-3-5-13/h1-5,8,12H,6-7,9-10H2,(H,18,21)
InChIKeyWZQZWLZAOZXBGK-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]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
N-(cyclobutylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 33379552
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
5-phenyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 121109096
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093732
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 129246902
N-(2-cyclopropyl-2-hydroxyethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 63295331
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
N-[(4-hydroxyoxan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 71788624
N-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 52514146

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 129247026) is N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide is N#CN1CCC(CNC(=O)c2cc(-c3ccccc3)on2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is WZQZWLZAOZXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-11-20-7-6-12(10-20)9-18-16(21)14-8-15(22-19-14)13-4-2-1-3-5-13/h1-5,8,12H,6-7,9-10H2,(H,18,21).
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-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-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 129247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).