2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine

C12H15N3OS2 — CID 113489297

IUPAC2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCC3CSCCS3)nc2c1
InChIInChI=1S/C12H15N3OS2/c13-8-1-2-11-10(5-8)15-12(16-11)14-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15)
InChIKeyAADGODHUYSHQFE-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.67
Rot. Bonds3

About 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine

2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 113489297) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID113489297
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCC3CSCCS3)nc2c1
InChIInChI=1S/C12H15N3OS2/c13-8-1-2-11-10(5-8)15-12(16-11)14-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15)
InChIKeyAADGODHUYSHQFE-UHFFFAOYSA-N
XLogP2.67
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine 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-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine
CID 103062414
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
2-N-[(2-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107416631
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890198
2-N-(1,4-dithian-2-ylmethyl)pyrimidine-2,4-diamine
CID 116797435
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
CID 114152950
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 106393409

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine (CID 113489297) is 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NCC3CSCCS3)nc2c1.
What is the InChIKey of 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is AADGODHUYSHQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c13-8-1-2-11-10(5-8)15-12(16-11)14-6-9-7-17-3-4-18-9/h1-2,5,9H,3-4,6-7,13H2,(H,14,15).
What are the key properties of 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine?
2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 281.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 113489297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).