2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide

C13H17N3O3S — CID 61367514

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O3S/c1-8(2)6-15-12(17)7-20(18)13-16-10-5-9(14)3-4-11(10)19-13/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyFMBIPYAKFHERBT-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.29
Rot. Bonds5

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide (PubChem CID 61367514) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
PubChem CID61367514
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O3S/c1-8(2)6-15-12(17)7-20(18)13-16-10-5-9(14)3-4-11(10)19-13/h3-5,8H,6-7,14H2,1-2H3,(H,15,17)
InChIKeyFMBIPYAKFHERBT-UHFFFAOYSA-N
XLogP1.29
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide (CID 61367514) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CS(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide?
The InChIKey is FMBIPYAKFHERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8(2)6-15-12(17)7-20(18)13-16-10-5-9(14)3-4-11(10)19-13/h3-5,8H,6-7,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide has a molecular weight of 295.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 61367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).