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

C12H13N3O2S — CID 113228265

IUPAC3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2ccc(C(N)=O)cc2N)oc1C
InChIInChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-4-3-8(11(14)16)5-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyXAFFJSKPXODPQR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds3

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

3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide (PubChem CID 113228265) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
PubChem CID113228265
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
SMILESCc1nc(Sc2ccc(C(N)=O)cc2N)oc1C
InChIInChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-4-3-8(11(14)16)5-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyXAFFJSKPXODPQR-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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Related Compounds

2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 60972337
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
CID 106921721
5-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 106921757
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzamide
CID 106924176
N-(4-acetylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423173
N-(3-acetylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9422628
N-(4-{[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl}phenyl)acetamide
CID 9457421
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 24240120
[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone
CID 24621021
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 24656796
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline
CID 54882187
3-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 55640038

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The IUPAC name of 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide (CID 113228265) is 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide.
What is the SMILES notation for 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The canonical SMILES for 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide is Cc1nc(Sc2ccc(C(N)=O)cc2N)oc1C.
What is the InChIKey of 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
The InChIKey is XAFFJSKPXODPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-6-7(2)17-12(15-6)18-10-4-3-8(11(14)16)5-9(10)13/h3-5H,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide?
3-amino-4-[(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 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide is sourced from PubChem (CID 113228265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).