4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide

C12H13N3O2S — CID 106921701

IUPAC4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2cc(C(N)=O)ccc2N)oc1C
InChIInChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-5-8(11(14)16)3-4-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyVADKYKDRGXHNPE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds3

About 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide

4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide (PubChem CID 106921701) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
PubChem CID106921701
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2cc(C(N)=O)ccc2N)oc1C
InChIInChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-5-8(11(14)16)3-4-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyVADKYKDRGXHNPE-UHFFFAOYSA-N
XLogP2.12
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.12
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 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The IUPAC name of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide (CID 106921701) is 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide.
What is the SMILES notation for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The canonical SMILES for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide is Cc1nc(Sc2cc(C(N)=O)ccc2N)oc1C.
What is the InChIKey of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The InChIKey is VADKYKDRGXHNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-5-8(11(14)16)3-4-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16).
What are the key properties of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide has a molecular weight of 263.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide is sourced from PubChem (CID 106921701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).