3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide

C11H11N3O2S — CID 106921927

IUPAC3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2ncco2)c(N)c1
InChIInChI=1S/C11H11N3O2S/c12-9-5-7(10(13)15)1-2-8(9)6-17-11-14-3-4-16-11/h1-5H,6,12H2,(H2,13,15)
InChIKeyHTNVBSZAZBGUQA-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.65
Rot. Bonds4

About 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide

3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide (PubChem CID 106921927) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide
PubChem CID106921927
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2ncco2)c(N)c1
InChIInChI=1S/C11H11N3O2S/c12-9-5-7(10(13)15)1-2-8(9)6-17-11-14-3-4-16-11/h1-5H,6,12H2,(H2,13,15)
InChIKeyHTNVBSZAZBGUQA-UHFFFAOYSA-N
XLogP1.65
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.65
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 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide (CID 106921927) is 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide is NC(=O)c1ccc(CSc2ncco2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is HTNVBSZAZBGUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-9-5-7(10(13)15)1-2-8(9)6-17-11-14-3-4-16-11/h1-5H,6,12H2,(H2,13,15).
What are the key properties of 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide?
3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 249.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-oxazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 106921927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).