N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C24H26N4O2S — CID 87409841

IUPACN-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(NC(=S)N1CCc2onc(C(=O)NCCc3ccccc3)c2C1)c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-17(19-10-6-3-7-11-19)26-24(31)28-15-13-21-20(16-28)22(27-30-21)23(29)25-14-12-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,25,29)(H,26,31)
InChIKeyNOQZLAFYNZRBBV-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.64
Rot. Bonds6

About N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 87409841) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID87409841
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(NC(=S)N1CCc2onc(C(=O)NCCc3ccccc3)c2C1)c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-17(19-10-6-3-7-11-19)26-24(31)28-15-13-21-20(16-28)22(27-30-21)23(29)25-14-12-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,25,29)(H,26,31)
InChIKeyNOQZLAFYNZRBBV-UHFFFAOYSA-N
XLogP3.64
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 87409841) is N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CC(NC(=S)N1CCc2onc(C(=O)NCCc3ccccc3)c2C1)c1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is NOQZLAFYNZRBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17(19-10-6-3-7-11-19)26-24(31)28-15-13-21-20(16-28)22(27-30-21)23(29)25-14-12-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 87409841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).