2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline

C13H16N2OS — CID 54882187

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2nc(C)c(C)o2)c(N)c1
InChIInChI=1S/C13H16N2OS/c1-8-4-5-12(11(14)6-8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3
InChIKeyAFTSMKGLRCLOPA-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.47
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline (PubChem CID 54882187) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline
PubChem CID54882187
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2nc(C)c(C)o2)c(N)c1
InChIInChI=1S/C13H16N2OS/c1-8-4-5-12(11(14)6-8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3
InChIKeyAFTSMKGLRCLOPA-UHFFFAOYSA-N
XLogP3.47
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline
CID 54882189
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-fluoroaniline
CID 54882190
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 60972337
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-fluoroaniline
CID 64278444
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-fluoroaniline
CID 79140560
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
CID 79147535
2-[(5-Methyl-1,3-oxazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 81952216
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921696
3-(Difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921698
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
CID 106921721
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
CID 107349856

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline (CID 54882187) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2nc(C)c(C)o2)c(N)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline?
The InChIKey is AFTSMKGLRCLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-4-5-12(11(14)6-8)17-7-13-15-9(2)10(3)16-13/h4-6H,7,14H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline has a molecular weight of 248.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 54882187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).