N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine

C17H29N3S — CID 106656610

IUPACN-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)c1snnc1CCC
InChIInChI=1S/C17H29N3S/c1-3-10-15-17(21-20-19-15)16(18-13-4-2)14-11-8-6-5-7-9-12-14/h11,16,18H,3-10,12-13H2,1-2H3
InChIKeyPEEAQILJOSQZRZ-UHFFFAOYSA-N
MW307.51 g/mol
LogP4.81
Rot. Bonds7

About N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine

N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine (PubChem CID 106656610) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
PubChem CID106656610
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)c1snnc1CCC
InChIInChI=1S/C17H29N3S/c1-3-10-15-17(21-20-19-15)16(18-13-4-2)14-11-8-6-5-7-9-12-14/h11,16,18H,3-10,12-13H2,1-2H3
InChIKeyPEEAQILJOSQZRZ-UHFFFAOYSA-N
XLogP4.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.81
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

cyclohexen-1-yl-(4-propylthiadiazol-5-yl)methanol
CID 106657927
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 106656613
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106656872
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
cyclohexen-1-yl-(4-ethylthiadiazol-5-yl)methanamine
CID 106657215
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106656418
N-[cycloocten-1-yl(thiadiazol-5-yl)methyl]ethanamine
CID 106656392
N-[cyclohexen-1-yl-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106653894

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine (CID 106656610) is N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCCC1)c1snnc1CCC.
What is the InChIKey of N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
The InChIKey is PEEAQILJOSQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-3-10-15-17(21-20-19-15)16(18-13-4-2)14-11-8-6-5-7-9-12-14/h11,16,18H,3-10,12-13H2,1-2H3.
What are the key properties of N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine?
N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(4-propylthiadiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106656610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).