4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine

C13H11N3OS — CID 62467489

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2nc3ccccc3o2)ccn1
InChIInChI=1S/C13H11N3OS/c14-12-7-9(5-6-15-12)8-18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,8H2,(H2,14,15)
InChIKeyXYGKKHAYFUGLSL-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.10
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine

4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine (PubChem CID 62467489) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
PubChem CID62467489
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2nc3ccccc3o2)ccn1
InChIInChI=1S/C13H11N3OS/c14-12-7-9(5-6-15-12)8-18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,8H2,(H2,14,15)
InChIKeyXYGKKHAYFUGLSL-UHFFFAOYSA-N
XLogP3.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63883856
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 106925657
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 682803
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]hydrazine
CID 79765066
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine (CID 62467489) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine is Nc1cc(CSc2nc3ccccc3o2)ccn1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine?
The InChIKey is XYGKKHAYFUGLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-12-7-9(5-6-15-12)8-18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,8H2,(H2,14,15).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine has a molecular weight of 257.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine is sourced from PubChem (CID 62467489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).