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

C10H9N5O2 — CID 106393409

IUPAC2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCc3ncon3)nc2c1
InChIInChI=1S/C10H9N5O2/c11-6-1-2-8-7(3-6)14-10(17-8)12-4-9-13-5-16-15-9/h1-3,5H,4,11H2,(H,12,14)
InChIKeyWERNZCOWGRENQM-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.41
Rot. Bonds3

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

2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 106393409) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID106393409
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCc3ncon3)nc2c1
InChIInChI=1S/C10H9N5O2/c11-6-1-2-8-7(3-6)14-10(17-8)12-4-9-13-5-16-15-9/h1-3,5H,4,11H2,(H,12,14)
InChIKeyWERNZCOWGRENQM-UHFFFAOYSA-N
XLogP1.41
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 106394010
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79885847
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 114698429
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
CID 114152950
2-N-[(2-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107416631
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine (CID 106393409) is 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NCc3ncon3)nc2c1.
What is the InChIKey of 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is WERNZCOWGRENQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-6-1-2-8-7(3-6)14-10(17-8)12-4-9-13-5-16-15-9/h1-3,5H,4,11H2,(H,12,14).
What are the key properties of 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine?
2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 231.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 106393409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).