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'}

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Related Compounds

N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-pyridin-2-ylsulfanylpropanamide
CID 75425455
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-phenyl-3-pyridin-2-ylpropanamide
CID 110607882
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 110390405
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871
3-acetamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 47160045
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55822339
4-(1,3-dioxoisoindol-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 38466657
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 134019747
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-pyrimidin-2-ylpropanamide
CID 110678767

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).