2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine

C13H11N3OS — CID 61357703

IUPAC2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(SCc3ccccn3)oc2c1
InChIInChI=1S/C13H11N3OS/c14-9-4-5-11-12(7-9)17-13(16-11)18-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyZNGMMULDPVZCTF-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.10
Rot. Bonds3

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

2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine (PubChem CID 61357703) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
PubChem CID61357703
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(SCc3ccccn3)oc2c1
InChIInChI=1S/C13H11N3OS/c14-9-4-5-11-12(7-9)17-13(16-11)18-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyZNGMMULDPVZCTF-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

Computed Properties (RDKit)

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

Analyze 2-(pyridin-2-ylmethylsulfanyl)-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-(pyridin-2-ylmethylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine
CID 20948835
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 61359052
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 114531096
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine (CID 61357703) is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(SCc3ccccn3)oc2c1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine?
The InChIKey is ZNGMMULDPVZCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-9-4-5-11-12(7-9)17-13(16-11)18-8-10-3-1-2-6-15-10/h1-7H,8,14H2.
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine?
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-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 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61357703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).