[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine

C12H15N3O2S — CID 98017803

IUPAC[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCOCCOc1ccc(-c2nnc(CN)s2)cc1
InChIInChI=1S/C12H15N3O2S/c1-16-6-7-17-10-4-2-9(3-5-10)12-15-14-11(8-13)18-12/h2-5H,6-8,13H2,1H3
InChIKeyIWADZWJSGDSZSI-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.69
Rot. Bonds6

About [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine

[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 98017803) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID98017803
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCOCCOc1ccc(-c2nnc(CN)s2)cc1
InChIInChI=1S/C12H15N3O2S/c1-16-6-7-17-10-4-2-9(3-5-10)12-15-14-11(8-13)18-12/h2-5H,6-8,13H2,1H3
InChIKeyIWADZWJSGDSZSI-UHFFFAOYSA-N
XLogP1.69
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.69
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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Related Compounds

2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 82360100
5-[4-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 84616743
2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole
CID 20655135
2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-5-ethyl-1,3,4-thiadiazole
CID 54183206
6-[4-(2-methoxyethoxy)phenyl]pyridazin-3-amine
CID 96662586
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
CID 23432090
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine (CID 98017803) is [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine is COCCOc1ccc(-c2nnc(CN)s2)cc1.
What is the InChIKey of [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is IWADZWJSGDSZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-6-7-17-10-4-2-9(3-5-10)12-15-14-11(8-13)18-12/h2-5H,6-8,13H2,1H3.
What are the key properties of [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine?
[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 265.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 98017803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).