2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine

C13H13N3OS — CID 79893222

IUPAC2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccc(CNc2nc3c(N)cccc3o2)s1
InChIInChI=1S/C13H13N3OS/c1-8-5-6-9(18-8)7-15-13-16-12-10(14)3-2-4-11(12)17-13/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyRGXURXLCCUQHFO-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.39
Rot. Bonds3

About 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine

2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79893222) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79893222
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccc(CNc2nc3c(N)cccc3o2)s1
InChIInChI=1S/C13H13N3OS/c1-8-5-6-9(18-8)7-15-13-16-12-10(14)3-2-4-11(12)17-13/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyRGXURXLCCUQHFO-UHFFFAOYSA-N
XLogP3.39
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79893222) is 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine is Cc1ccc(CNc2nc3c(N)cccc3o2)s1.
What is the InChIKey of 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is RGXURXLCCUQHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8-5-6-9(18-8)7-15-13-16-12-10(14)3-2-4-11(12)17-13/h2-6H,7,14H2,1H3,(H,15,16).
What are the key properties of 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 259.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).