2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide

C17H16N2O3S — CID 555537

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCOc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-16(18-10-11-21-13-6-2-1-3-7-13)12-23-17-19-14-8-4-5-9-15(14)22-17/h1-9H,10-12H2,(H,18,20)
InChIKeyQVWKPQCSMROBMH-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.12
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide (PubChem CID 555537) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
PubChem CID555537
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCOc1ccccc1
InChIInChI=1S/C17H16N2O3S/c20-16(18-10-11-21-13-6-2-1-3-7-13)12-23-17-19-14-8-4-5-9-15(14)22-17/h1-9H,10-12H2,(H,18,20)
InChIKeyQVWKPQCSMROBMH-UHFFFAOYSA-N
XLogP3.12
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide (CID 555537) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide is O=C(CSc1nc2ccccc2o1)NCCOc1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide?
The InChIKey is QVWKPQCSMROBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16(18-10-11-21-13-6-2-1-3-7-13)12-23-17-19-14-8-4-5-9-15(14)22-17/h1-9H,10-12H2,(H,18,20).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide has a molecular weight of 328.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).