3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole

C14H24N4S — CID 71924215

IUPAC3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCCC(N3CCCC3)C2)n1
InChIInChI=1S/C14H24N4S/c1-2-13-15-14(19-16-13)18-10-4-3-7-12(11-18)17-8-5-6-9-17/h12H,2-11H2,1H3
InChIKeyGFYUNRSLBBAORD-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.56
Rot. Bonds3

About 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole

3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole (PubChem CID 71924215) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole
PubChem CID71924215
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCCC(N3CCCC3)C2)n1
InChIInChI=1S/C14H24N4S/c1-2-13-15-14(19-16-13)18-10-4-3-7-12(11-18)17-8-5-6-9-17/h12H,2-11H2,1H3
InChIKeyGFYUNRSLBBAORD-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 71852857
3-Ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71861523
5-(Azepan-1-yl)-3-ethyl-1,2,4-thiadiazole
CID 71866359
3-Propan-2-yl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924184
3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
CID 99811991
N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 122149506
3-ethyl-5-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 129349481
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
5-[2-(Fluoromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 122131759
5-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 125143605
5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 125143607
3-Ethyl-5-[2-(fluoromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 126792370

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole (CID 71924215) is 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole is CCc1nsc(N2CCCCC(N3CCCC3)C2)n1.
What is the InChIKey of 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole?
The InChIKey is GFYUNRSLBBAORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-2-13-15-14(19-16-13)18-10-4-3-7-12(11-18)17-8-5-6-9-17/h12H,2-11H2,1H3.
What are the key properties of 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole?
3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole has a molecular weight of 280.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 71924215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).