5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide

C16H14N6O2 — CID 129273271

IUPAC5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1cccc(-c2nnc(C(=O)NC[C@H]3CCN(C#N)C3)o2)c1
InChIInChI=1S/C16H14N6O2/c17-7-11-2-1-3-13(6-11)15-20-21-16(24-15)14(23)19-8-12-4-5-22(9-12)10-18/h1-3,6,12H,4-5,8-9H2,(H,19,23)/t12-/m1/s1
InChIKeyQNYCWDMDRKCZIS-GFCCVEGCSA-N
MW322.33 g/mol
LogP1.14
Rot. Bonds4

About 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide

5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 129273271) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID129273271
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1cccc(-c2nnc(C(=O)NC[C@H]3CCN(C#N)C3)o2)c1
InChIInChI=1S/C16H14N6O2/c17-7-11-2-1-3-13(6-11)15-20-21-16(24-15)14(23)19-8-12-4-5-22(9-12)10-18/h1-3,6,12H,4-5,8-9H2,(H,19,23)/t12-/m1/s1
InChIKeyQNYCWDMDRKCZIS-GFCCVEGCSA-N
XLogP1.14
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 139469230
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129247026
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-thiazole-2-carboxamide
CID 129246863
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
5-(3-chlorophenyl)-N-(3-cyanophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391484
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 129246902
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 129246827
(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 137367370
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide (CID 129273271) is 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide is N#Cc1cccc(-c2nnc(C(=O)NC[C@H]3CCN(C#N)C3)o2)c1.
What is the InChIKey of 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QNYCWDMDRKCZIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14N6O2/c17-7-11-2-1-3-13(6-11)15-20-21-16(24-15)14(23)19-8-12-4-5-22(9-12)10-18/h1-3,6,12H,4-5,8-9H2,(H,19,23)/t12-/m1/s1.
What are the key properties of 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide?
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 322.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 129273271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).