2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine

C13H11N3O2S — CID 61367875

IUPAC2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3ccncc3)oc2c1
InChIInChI=1S/C13H11N3O2S/c14-10-1-2-11-12(7-10)18-13(16-11)19(17)8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyRTBPBKXORYRRBD-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.11
Rot. Bonds3

About 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine

2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine (PubChem CID 61367875) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
PubChem CID61367875
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3ccncc3)oc2c1
InChIInChI=1S/C13H11N3O2S/c14-10-1-2-11-12(7-10)18-13(16-11)19(17)8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyRTBPBKXORYRRBD-UHFFFAOYSA-N
XLogP2.11
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine 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-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
6-chloro-2-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,3-benzoxazole
CID 163212024
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
CID 61490672
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
CID 103411789

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine (CID 61367875) is 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)Cc3ccncc3)oc2c1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine?
The InChIKey is RTBPBKXORYRRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-10-1-2-11-12(7-10)18-13(16-11)19(17)8-9-3-5-15-6-4-9/h1-7H,8,14H2.
What are the key properties of 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine?
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine has a molecular weight of 273.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61367875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).