N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C15H15N3O2S — CID 51092025

IUPACN-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CC1(NC(=O)C2=NOC(c3ccccc3)C2)CCSC1
InChIInChI=1S/C15H15N3O2S/c16-9-15(6-7-21-10-15)17-14(19)12-8-13(20-18-12)11-4-2-1-3-5-11/h1-5,13H,6-8,10H2,(H,17,19)
InChIKeyVLCRFLIXTQLVJT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.02
Rot. Bonds3

About N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 51092025) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID51092025
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CC1(NC(=O)C2=NOC(c3ccccc3)C2)CCSC1
InChIInChI=1S/C15H15N3O2S/c16-9-15(6-7-21-10-15)17-14(19)12-8-13(20-18-12)11-4-2-1-3-5-11/h1-5,13H,6-8,10H2,(H,17,19)
InChIKeyVLCRFLIXTQLVJT-UHFFFAOYSA-N
XLogP2.02
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 51092025) is N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is N#CC1(NC(=O)C2=NOC(c3ccccc3)C2)CCSC1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is VLCRFLIXTQLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-9-15(6-7-21-10-15)17-14(19)12-8-13(20-18-12)11-4-2-1-3-5-11/h1-5,13H,6-8,10H2,(H,17,19).
What are the key properties of N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 51092025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).