N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine

C13H21N3S — CID 106656392

IUPACN-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)c1cnns1
InChIInChI=1S/C13H21N3S/c1-2-14-13(12-10-15-16-17-12)11-8-6-4-3-5-7-9-11/h8,10,13-14H,2-7,9H2,1H3
InChIKeyOCEMHRDGDBGJEN-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.47
Rot. Bonds4

About N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine

N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine (PubChem CID 106656392) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine
PubChem CID106656392
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)c1cnns1
InChIInChI=1S/C13H21N3S/c1-2-14-13(12-10-15-16-17-12)11-8-6-4-3-5-7-9-11/h8,10,13-14H,2-7,9H2,1H3
InChIKeyOCEMHRDGDBGJEN-UHFFFAOYSA-N
XLogP3.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[cycloocten-1-yl(1,3-thiazol-5-yl)methyl]ethanamine
CID 106654007
N-[cyclohexen-1-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81261896
N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 106656610
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106656476
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198
N-[(4-propan-2-ylphenyl)-(thiadiazol-5-yl)methyl]ethanamine
CID 105144822
N-[thiadiazol-5-yl(thiophen-2-yl)methyl]ethanamine
CID 105100347
N-[[(1E)-cycloocten-1-yl]-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 106652706
N-[[(1E)-cycloocten-1-yl]-(6-methoxypyridazin-3-yl)methyl]ethanamine
CID 106654823
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine (CID 106656392) is N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine is CCNC(C1=CCCCCCC1)c1cnns1.
What is the InChIKey of N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine?
The InChIKey is OCEMHRDGDBGJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-14-13(12-10-15-16-17-12)11-8-6-4-3-5-7-9-11/h8,10,13-14H,2-7,9H2,1H3.
What are the key properties of N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine?
N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine has a molecular weight of 251.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 106656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).