5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine

C14H27N3OS — CID 80608767

IUPAC5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCC(C)OCc1nnc(NCCC)s1
InChIInChI=1S/C14H27N3OS/c1-4-6-7-8-9-12(3)18-11-13-16-17-14(19-13)15-10-5-2/h12H,4-11H2,1-3H3,(H,15,17)
InChIKeySRGSDQAPADXKRC-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.24
Rot. Bonds11

About 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine

5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80608767) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80608767
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCC(C)OCc1nnc(NCCC)s1
InChIInChI=1S/C14H27N3OS/c1-4-6-7-8-9-12(3)18-11-13-16-17-14(19-13)15-10-5-2/h12H,4-11H2,1-3H3,(H,15,17)
InChIKeySRGSDQAPADXKRC-UHFFFAOYSA-N
XLogP4.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(propan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607854
N-ethyl-5-(pentan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 102985140
5-(octan-2-yloxymethyl)-N-propyl-1,3-thiazol-2-amine
CID 79774300
N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608322
4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole
CID 43138236
2-methyl-N-[[5-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558196
5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614443
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80610433
N-propyl-5-(thiophen-2-ylmethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80614537
N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80613826
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720806
N-(2-octan-2-yloxyethyl)pentan-1-amine
CID 55194379

Frequently Asked Questions

What is the IUPAC name of 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 80608767) is 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCCCCC(C)OCc1nnc(NCCC)s1.
What is the InChIKey of 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SRGSDQAPADXKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-4-6-7-8-9-12(3)18-11-13-16-17-14(19-13)15-10-5-2/h12H,4-11H2,1-3H3,(H,15,17).
What are the key properties of 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 285.46 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).