4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide

C13H13BrN2O2S — CID 106377769

IUPAC4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)cc2S)oc1C
InChIInChI=1S/C13H13BrN2O2S/c1-7-8(2)18-12(16-7)6-15-13(17)10-4-3-9(14)5-11(10)19/h3-5,19H,6H2,1-2H3,(H,15,17)
InChIKeyPXDGUNQZHOAXJV-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.27
Rot. Bonds3

About 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide (PubChem CID 106377769) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
PubChem CID106377769
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)cc2S)oc1C
InChIInChI=1S/C13H13BrN2O2S/c1-7-8(2)18-12(16-7)6-15-13(17)10-4-3-9(14)5-11(10)19/h3-5,19H,6H2,1-2H3,(H,15,17)
InChIKeyPXDGUNQZHOAXJV-UHFFFAOYSA-N
XLogP3.27
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113226313
3-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 47344966
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47345240
4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
CID 107029696
4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide
CID 106423390
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-sulfanylbenzamide
CID 106377771
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-hydroxypyridine-2-carboxamide
CID 113229810
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
CID 107030591
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,6-dihydroxybenzamide
CID 103890358
5-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methoxybenzamide
CID 106368719
4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029559
4-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-sulfanylbenzamide
CID 107031288

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide (CID 106377769) is 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide is Cc1nc(CNC(=O)c2ccc(Br)cc2S)oc1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide?
The InChIKey is PXDGUNQZHOAXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-7-8(2)18-12(16-7)6-15-13(17)10-4-3-9(14)5-11(10)19/h3-5,19H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide has a molecular weight of 341.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 106377769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).