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

C13H16N2OS — CID 113252858

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc(C)c(C)o1
InChIInChI=1S/C13H16N2OS/c1-9-10(2)16-13(15-9)8-14-11-6-4-5-7-12(11)17-3/h4-7,14H,8H2,1-3H3
InChIKeyIMZKHORLJSNOQM-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.63
Rot. Bonds4

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline (PubChem CID 113252858) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
PubChem CID113252858
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc(C)c(C)o1
InChIInChI=1S/C13H16N2OS/c1-9-10(2)16-13(15-9)8-14-11-6-4-5-7-12(11)17-3/h4-7,14H,8H2,1-3H3
InChIKeyIMZKHORLJSNOQM-UHFFFAOYSA-N
XLogP3.63
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylsulfanylaniline
CID 103604907
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
CID 106369950
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pyridine-2-carbothioamide
CID 106372601
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236
2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114181032
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 60972696
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoroaniline
CID 54882181
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 138038518
5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 55132827
3,6-dichloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridazin-4-amine
CID 106374028

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline (CID 113252858) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1nc(C)c(C)o1.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline?
The InChIKey is IMZKHORLJSNOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-10(2)16-13(15-9)8-14-11-6-4-5-7-12(11)17-3/h4-7,14H,8H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline has a molecular weight of 248.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 113252858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).