2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

C13H13N3O2S — CID 106922240

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESCc1nc(SCc2nc3ccc(N)cc3o2)oc1C
InChIInChI=1S/C13H13N3O2S/c1-7-8(2)17-13(15-7)19-6-12-16-10-4-3-9(14)5-11(10)18-12/h3-5H,6,14H2,1-2H3
InChIKeyGQULNXTVOGUBEC-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.31
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (PubChem CID 106922240) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
PubChem CID106922240
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESCc1nc(SCc2nc3ccc(N)cc3o2)oc1C
InChIInChI=1S/C13H13N3O2S/c1-7-8(2)17-13(15-7)19-6-12-16-10-4-3-9(14)5-11(10)18-12/h3-5H,6,14H2,1-2H3
InChIKeyGQULNXTVOGUBEC-UHFFFAOYSA-N
XLogP3.31
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79997780
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922285
2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79997786
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79998858
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 106925657
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (CID 106922240) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is Cc1nc(SCc2nc3ccc(N)cc3o2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The InChIKey is GQULNXTVOGUBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-8(2)17-13(15-7)19-6-12-16-10-4-3-9(14)5-11(10)18-12/h3-5H,6,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine has a molecular weight of 275.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 106922240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).