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

C11H12N4O4S — CID 61367516

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)S(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H12N4O4S/c1-5(9(16)15-10(13)17)20(18)11-14-7-4-6(12)2-3-8(7)19-11/h2-5H,12H2,1H3,(H3,13,15,16,17)
InChIKeyYGLXASHNJCXRJD-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.10
Rot. Bonds3

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

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide (PubChem CID 61367516) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide
PubChem CID61367516
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)S(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H12N4O4S/c1-5(9(16)15-10(13)17)20(18)11-14-7-4-6(12)2-3-8(7)19-11/h2-5H,12H2,1H3,(H3,13,15,16,17)
InChIKeyYGLXASHNJCXRJD-UHFFFAOYSA-N
XLogP0.10
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
CID 61367897
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
CID 61367514
2-[(5-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79885752
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486090
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
CID 61486762
(2R)-N-carbamoyl-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]propanamide
CID 34339582
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
CID 61359463

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide (CID 61367516) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide is CC(C(=O)NC(N)=O)S(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide?
The InChIKey is YGLXASHNJCXRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-5(9(16)15-10(13)17)20(18)11-14-7-4-6(12)2-3-8(7)19-11/h2-5H,12H2,1H3,(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide has a molecular weight of 296.31 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide is sourced from PubChem (CID 61367516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).