(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C14H12N4O2 — CID 95383127

IUPAC(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C14H12N4O2/c15-6-8-18(9-7-16)14(19)12-10-13(20-17-12)11-4-2-1-3-5-11/h1-5,13H,8-10H2/t13-/m0/s1
InChIKeyWCAMYPBPXQNANG-ZDUSSCGKSA-N
MW268.28 g/mol
LogP1.38
Rot. Bonds4

About (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95383127) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95383127
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CCN(CC#N)C(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C14H12N4O2/c15-6-8-18(9-7-16)14(19)12-10-13(20-17-12)11-4-2-1-3-5-11/h1-5,13H,8-10H2/t13-/m0/s1
InChIKeyWCAMYPBPXQNANG-ZDUSSCGKSA-N
XLogP1.38
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95383127) is (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is N#CCN(CC#N)C(=O)C1=NO[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is WCAMYPBPXQNANG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-6-8-18(9-7-16)14(19)12-10-13(20-17-12)11-4-2-1-3-5-11/h1-5,13H,8-10H2/t13-/m0/s1.
What are the key properties of (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 268.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95383127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).