[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine

C13H16N2OS — CID 65288902

IUPAC[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine
SMILESNCc1coc(-c2cc3c(s2)CCCCC3)n1
InChIInChI=1S/C13H16N2OS/c14-7-10-8-16-13(15-10)12-6-9-4-2-1-3-5-11(9)17-12/h6,8H,1-5,7,14H2
InChIKeyFOOAMXCOOVGWPE-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.13
Rot. Bonds2

About [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine

[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine (PubChem CID 65288902) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine.

Molecular Properties

Compound Name[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine
PubChem CID65288902
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine
SMILESNCc1coc(-c2cc3c(s2)CCCCC3)n1
InChIInChI=1S/C13H16N2OS/c14-7-10-8-16-13(15-10)12-6-9-4-2-1-3-5-11(9)17-12/h6,8H,1-5,7,14H2
InChIKeyFOOAMXCOOVGWPE-UHFFFAOYSA-N
XLogP3.13
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine?
The IUPAC name of [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine (CID 65288902) is [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine.
What is the SMILES notation for [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine?
The canonical SMILES for [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine is NCc1coc(-c2cc3c(s2)CCCCC3)n1.
What is the InChIKey of [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine?
The InChIKey is FOOAMXCOOVGWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c14-7-10-8-16-13(15-10)12-6-9-4-2-1-3-5-11(9)17-12/h6,8H,1-5,7,14H2.
What are the key properties of [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine?
[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine has a molecular weight of 248.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine is sourced from PubChem (CID 65288902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).