N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C12H23N3O2S — CID 112605790

IUPACN-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(COC(C)C)s1
InChIInChI=1S/C12H23N3O2S/c1-10(2)17-9-12-15-14-11(18-12)5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3
InChIKeyPUWGEHWDHFWCJE-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.63
Rot. Bonds10

About N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 112605790) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID112605790
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCOCCNCCCc1nnc(COC(C)C)s1
InChIInChI=1S/C12H23N3O2S/c1-10(2)17-9-12-15-14-11(18-12)5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3
InChIKeyPUWGEHWDHFWCJE-UHFFFAOYSA-N
XLogP1.63
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.63
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

3-(5-hexyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114754218
N-(2-methoxyethyl)-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104522764
N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 83138106
2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
CID 107941994
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
1-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 112605768
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
2-methoxy-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 112605807
5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 80607952
N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 103213324

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 112605790) is N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is COCCNCCCc1nnc(COC(C)C)s1.
What is the InChIKey of N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is PUWGEHWDHFWCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-10(2)17-9-12-15-14-11(18-12)5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 273.40 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 112605790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).