8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

C12H19N3OS — CID 66212532

IUPAC8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCCc1csc(NC2C(N)C3CCCOC32)n1
InChIInChI=1S/C12H19N3OS/c1-2-7-6-17-12(14-7)15-10-9(13)8-4-3-5-16-11(8)10/h6,8-11H,2-5,13H2,1H3,(H,14,15)
InChIKeyZVYXGBXTRCLZNW-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.62
Rot. Bonds3

About 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66212532) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66212532
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCCc1csc(NC2C(N)C3CCCOC32)n1
InChIInChI=1S/C12H19N3OS/c1-2-7-6-17-12(14-7)15-10-9(13)8-4-3-5-16-11(8)10/h6,8-11H,2-5,13H2,1H3,(H,14,15)
InChIKeyZVYXGBXTRCLZNW-UHFFFAOYSA-N
XLogP1.62
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66212532) is 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is CCc1csc(NC2C(N)C3CCCOC32)n1.
What is the InChIKey of 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is ZVYXGBXTRCLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-7-6-17-12(14-7)15-10-9(13)8-4-3-5-16-11(8)10/h6,8-11H,2-5,13H2,1H3,(H,14,15).
What are the key properties of 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 253.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-ethyl-1,3-thiazol-2-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66212532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).