3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide

C16H14N2O2S — CID 714637

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
SMILESO=C(CCSc1nc2ccccc2o1)Nc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-21-16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H,17,19)
InChIKeyATYWCWUWCKAAOS-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.95
Rot. Bonds5

About 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide

3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide (PubChem CID 714637) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
PubChem CID714637
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
SMILESO=C(CCSc1nc2ccccc2o1)Nc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-21-16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H,17,19)
InChIKeyATYWCWUWCKAAOS-UHFFFAOYSA-N
XLogP3.95
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide (CID 714637) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide is O=C(CCSc1nc2ccccc2o1)Nc1ccccc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide?
The InChIKey is ATYWCWUWCKAAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-21-16-18-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H,17,19).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide has a molecular weight of 298.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide is sourced from PubChem (CID 714637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).