3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C11H20N4OS — CID 65268346

IUPAC3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C11H20N4OS/c1-16-9-6-12-11-13-10(14-17-11)15-7-4-2-3-5-8-15/h2-9H2,1H3,(H,12,13,14)
InChIKeyPZSOCVBMYILEJP-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.98
Rot. Bonds5

About 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268346) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65268346
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C11H20N4OS/c1-16-9-6-12-11-13-10(14-17-11)15-7-4-2-3-5-8-15/h2-9H2,1H3,(H,12,13,14)
InChIKeyPZSOCVBMYILEJP-UHFFFAOYSA-N
XLogP1.98
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 65268346) is 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PZSOCVBMYILEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-16-9-6-12-11-13-10(14-17-11)15-7-4-2-3-5-8-15/h2-9H2,1H3,(H,12,13,14).
What are the key properties of 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 256.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).