2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C12H21N3OS2 — CID 83136195

IUPAC2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C12H21N3OS2/c1-16-5-4-13-9-12-15-14-11(18-12)8-10-2-6-17-7-3-10/h10,13H,2-9H2,1H3
InChIKeyUIOMNMJNXTZYRF-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.96
Rot. Bonds7

About 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 83136195) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID83136195
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCOCCNCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C12H21N3OS2/c1-16-5-4-13-9-12-15-14-11(18-12)8-10-2-6-17-7-3-10/h10,13H,2-9H2,1H3
InChIKeyUIOMNMJNXTZYRF-UHFFFAOYSA-N
XLogP1.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.96
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

N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 83138106
N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 83135373
N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 83135568
2-methoxy-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 112605807
2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 114877363
N-[[5-(2,3-dihydro-1H-inden-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 106894431
2-methoxy-N-[(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 102922976
N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79205801
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79996523
N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 103167285

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 83136195) is 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is COCCNCc1nnc(CC2CCSCC2)s1.
What is the InChIKey of 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is UIOMNMJNXTZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-16-5-4-13-9-12-15-14-11(18-12)8-10-2-6-17-7-3-10/h10,13H,2-9H2,1H3.
What are the key properties of 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 287.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 83136195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).