2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine

C15H17N3OS — CID 80525948

IUPAC2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(C)(CNc1nc2cc(N)ccc2o1)c1cccs1
InChIInChI=1S/C15H17N3OS/c1-15(2,13-4-3-7-20-13)9-17-14-18-11-8-10(16)5-6-12(11)19-14/h3-8H,9,16H2,1-2H3,(H,17,18)
InChIKeyCYIBUCNUMUYLPT-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.86
Rot. Bonds4

About 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine

2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 80525948) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine
PubChem CID80525948
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(C)(CNc1nc2cc(N)ccc2o1)c1cccs1
InChIInChI=1S/C15H17N3OS/c1-15(2,13-4-3-7-20-13)9-17-14-18-11-8-10(16)5-6-12(11)19-14/h3-8H,9,16H2,1-2H3,(H,17,18)
InChIKeyCYIBUCNUMUYLPT-UHFFFAOYSA-N
XLogP3.86
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.86
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-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine (CID 80525948) is 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine is CC(C)(CNc1nc2cc(N)ccc2o1)c1cccs1.
What is the InChIKey of 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is CYIBUCNUMUYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-15(2,13-4-3-7-20-13)9-17-14-18-11-8-10(16)5-6-12(11)19-14/h3-8H,9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine?
2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 287.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 80525948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).