N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide

C16H15N3O3S — CID 47517935

IUPACN-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESO=C(CCSCc1ccccn1)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C16H15N3O3S/c20-15(6-8-23-10-12-3-1-2-7-17-12)18-11-4-5-14-13(9-11)19-16(21)22-14/h1-5,7,9H,6,8,10H2,(H,18,20)(H,19,21)
InChIKeyJUPMZFNBCHZYKQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.78
Rot. Bonds6

About N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide

N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide (PubChem CID 47517935) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
PubChem CID47517935
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
SMILESO=C(CCSCc1ccccn1)Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C16H15N3O3S/c20-15(6-8-23-10-12-3-1-2-7-17-12)18-11-4-5-14-13(9-11)19-16(21)22-14/h1-5,7,9H,6,8,10H2,(H,18,20)(H,19,21)
InChIKeyJUPMZFNBCHZYKQ-UHFFFAOYSA-N
XLogP2.78
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide (CID 47517935) is N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide is O=C(CCSCc1ccccn1)Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
The InChIKey is JUPMZFNBCHZYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-15(6-8-23-10-12-3-1-2-7-17-12)18-11-4-5-14-13(9-11)19-16(21)22-14/h1-5,7,9H,6,8,10H2,(H,18,20)(H,19,21).
What are the key properties of N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide?
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide has a molecular weight of 329.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 47517935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).