1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine

C15H14N2OS — CID 18357505

IUPAC1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine
SMILESC=CCC(N)c1cscc1-c1noc2ccccc12
InChIInChI=1S/C15H14N2OS/c1-2-5-13(16)11-8-19-9-12(11)15-10-6-3-4-7-14(10)18-17-15/h2-4,6-9,13H,1,5,16H2
InChIKeyAFKOGFUEFIKYKG-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine

1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine (PubChem CID 18357505) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine
PubChem CID18357505
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine
SMILESC=CCC(N)c1cscc1-c1noc2ccccc12
InChIInChI=1S/C15H14N2OS/c1-2-5-13(16)11-8-19-9-12(11)15-10-6-3-4-7-14(10)18-17-15/h2-4,6-9,13H,1,5,16H2
InChIKeyAFKOGFUEFIKYKG-UHFFFAOYSA-N
XLogP4.13
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine (CID 18357505) is 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine is C=CCC(N)c1cscc1-c1noc2ccccc12.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine?
The InChIKey is AFKOGFUEFIKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-2-5-13(16)11-8-19-9-12(11)15-10-6-3-4-7-14(10)18-17-15/h2-4,6-9,13H,1,5,16H2.
What are the key properties of 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine?
1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine has a molecular weight of 270.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzoxazol-3-yl)thiophen-3-yl]but-3-en-1-amine is sourced from PubChem (CID 18357505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).