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

C12H23N3OS — CID 80624767

IUPACN-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCCCOc1nnc(CNCCC)s1
InChIInChI=1S/C12H23N3OS/c1-3-5-6-7-9-16-12-15-14-11(17-12)10-13-8-4-2/h13H,3-10H2,1-2H3
InChIKeyLWKPLUPYKSTWIX-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.00
Rot. Bonds10

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

N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (PubChem CID 80624767) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
PubChem CID80624767
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCCCOc1nnc(CNCCC)s1
InChIInChI=1S/C12H23N3OS/c1-3-5-6-7-9-16-12-15-14-11(17-12)10-13-8-4-2/h13H,3-10H2,1-2H3
InChIKeyLWKPLUPYKSTWIX-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.00
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

N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80623732
N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
CID 80623503
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 80623515
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624096
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624548
N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103285442
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
1-[5-(2-butoxyethoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80624285
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568

Frequently Asked Questions

What is the IUPAC name of N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (CID 80624767) is N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is CCCCCCOc1nnc(CNCCC)s1.
What is the InChIKey of N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is LWKPLUPYKSTWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-5-6-7-9-16-12-15-14-11(17-12)10-13-8-4-2/h13H,3-10H2,1-2H3.
What are the key properties of N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80624767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).