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

C11H13N3O3S — CID 61367897

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
SMILESCNC(=O)C(C)S(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H13N3O3S/c1-6(10(15)13-2)18(16)11-14-8-5-7(12)3-4-9(8)17-11/h3-6H,12H2,1-2H3,(H,13,15)
InChIKeyDPCIXHOGDIVRRG-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.65
Rot. Bonds3

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

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide (PubChem CID 61367897) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
PubChem CID61367897
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
SMILESCNC(=O)C(C)S(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H13N3O3S/c1-6(10(15)13-2)18(16)11-14-8-5-7(12)3-4-9(8)17-11/h3-6H,12H2,1-2H3,(H,13,15)
InChIKeyDPCIXHOGDIVRRG-UHFFFAOYSA-N
XLogP0.65
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.65
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-methylpropanamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide (CID 61367897) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide is CNC(=O)C(C)S(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide?
The InChIKey is DPCIXHOGDIVRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6(10(15)13-2)18(16)11-14-8-5-7(12)3-4-9(8)17-11/h3-6H,12H2,1-2H3,(H,13,15).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide has a molecular weight of 267.31 g/mol, XLogP of 0.65, 3 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-methylpropanamide is sourced from PubChem (CID 61367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).