N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C14H25N3O2S — CID 80620055

IUPACN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCCC1CCCC(Oc2nnc(CNCCOC)s2)C1
InChIInChI=1S/C14H25N3O2S/c1-3-11-5-4-6-12(9-11)19-14-17-16-13(20-14)10-15-7-8-18-2/h11-12,15H,3-10H2,1-2H3
InChIKeySLZASVGUPOKVAH-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.62
Rot. Bonds8

About N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 80620055) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID80620055
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCCC1CCCC(Oc2nnc(CNCCOC)s2)C1
InChIInChI=1S/C14H25N3O2S/c1-3-11-5-4-6-12(9-11)19-14-17-16-13(20-14)10-15-7-8-18-2/h11-12,15H,3-10H2,1-2H3
InChIKeySLZASVGUPOKVAH-UHFFFAOYSA-N
XLogP2.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.62
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 N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 80620055) is N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is CCC1CCCC(Oc2nnc(CNCCOC)s2)C1.
What is the InChIKey of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is SLZASVGUPOKVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-11-5-4-6-12(9-11)19-14-17-16-13(20-14)10-15-7-8-18-2/h11-12,15H,3-10H2,1-2H3.
What are the key properties of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 299.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80620055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).