N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide

C17H15N5O2 — CID 155711949

IUPACN-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@H](c2c(C#N)cccc2NC(=O)c2ncco2)CN1C#N
InChIInChI=1S/C17H15N5O2/c1-11-7-13(9-22(11)10-19)15-12(8-18)3-2-4-14(15)21-16(23)17-20-5-6-24-17/h2-6,11,13H,7,9H2,1H3,(H,21,23)/t11-,13+/m1/s1
InChIKeyBAGAPZYCIDQFEC-YPMHNXCESA-N
MW321.34 g/mol
LogP2.46
Rot. Bonds3

About N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide

N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 155711949) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide
PubChem CID155711949
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC NameN-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1C[C@H](c2c(C#N)cccc2NC(=O)c2ncco2)CN1C#N
InChIInChI=1S/C17H15N5O2/c1-11-7-13(9-22(11)10-19)15-12(8-18)3-2-4-14(15)21-16(23)17-20-5-6-24-17/h2-6,11,13H,7,9H2,1H3,(H,21,23)/t11-,13+/m1/s1
InChIKeyBAGAPZYCIDQFEC-YPMHNXCESA-N
XLogP2.46
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide (CID 155711949) is N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide is C[C@@H]1C[C@H](c2c(C#N)cccc2NC(=O)c2ncco2)CN1C#N.
What is the InChIKey of N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is BAGAPZYCIDQFEC-YPMHNXCESA-N. The full InChI is InChI=1S/C17H15N5O2/c1-11-7-13(9-22(11)10-19)15-12(8-18)3-2-4-14(15)21-16(23)17-20-5-6-24-17/h2-6,11,13H,7,9H2,1H3,(H,21,23)/t11-,13+/m1/s1.
What are the key properties of N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-2-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 155711949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).