N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H18N2O2 — CID 59051473

IUPACN,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)C1CC(c2ccc3ccc4cccc5ccc2c3c45)=NO1
InChIInChI=1S/C22H18N2O2/c1-24(2)22(25)19-12-18(23-26-19)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)21(15)20(13)14/h3-11,19H,12H2,1-2H3
InChIKeyZKADKSCDLPHUID-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.17
Rot. Bonds2

About N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 59051473) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID59051473
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC NameN,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)C1CC(c2ccc3ccc4cccc5ccc2c3c45)=NO1
InChIInChI=1S/C22H18N2O2/c1-24(2)22(25)19-12-18(23-26-19)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)21(15)20(13)14/h3-11,19H,12H2,1-2H3
InChIKeyZKADKSCDLPHUID-UHFFFAOYSA-N
XLogP4.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 59051473) is N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(C)C(=O)C1CC(c2ccc3ccc4cccc5ccc2c3c45)=NO1.
What is the InChIKey of N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZKADKSCDLPHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-24(2)22(25)19-12-18(23-26-19)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)21(15)20(13)14/h3-11,19H,12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-pyren-1-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59051473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).