1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine

C11H21N3OS — CID 80623732

IUPAC1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
SMILESCCCCCCCOc1nnc(CNC)s1
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-8-15-11-14-13-10(16-11)9-12-2/h12H,3-9H2,1-2H3
InChIKeyUGVBNPDAQJJPTK-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.61
Rot. Bonds9

About 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine

1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine (PubChem CID 80623732) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
PubChem CID80623732
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
SMILESCCCCCCCOc1nnc(CNC)s1
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-8-15-11-14-13-10(16-11)9-12-2/h12H,3-9H2,1-2H3
InChIKeyUGVBNPDAQJJPTK-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.61
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-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
1-[5-(2-butoxyethoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80624285
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
CID 80623503
N-methyl-1-[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624765
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 80623515
N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624002
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624548
1-(5-cycloheptyloxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80620931
2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
CID 11037308
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937

Frequently Asked Questions

What is the IUPAC name of 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine (CID 80623732) is 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine is CCCCCCCOc1nnc(CNC)s1.
What is the InChIKey of 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine?
The InChIKey is UGVBNPDAQJJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-4-5-6-7-8-15-11-14-13-10(16-11)9-12-2/h12H,3-9H2,1-2H3.
What are the key properties of 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine?
1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine has a molecular weight of 243.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine is sourced from PubChem (CID 80623732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).