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

C10H17N3S — CID 71866359

IUPAC5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCCCC2)n1
InChIInChI=1S/C10H17N3S/c1-2-9-11-10(14-12-9)13-7-5-3-4-6-8-13/h2-8H2,1H3
InChIKeyISXBQKFPPOXHNO-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.48
Rot. Bonds2

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

5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 71866359) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole
PubChem CID71866359
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCCCC2)n1
InChIInChI=1S/C10H17N3S/c1-2-9-11-10(14-12-9)13-7-5-3-4-6-8-13/h2-8H2,1H3
InChIKeyISXBQKFPPOXHNO-UHFFFAOYSA-N
XLogP2.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
5-(Azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
CID 71925345
3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole
CID 97074388
3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
CID 99811991
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
5-(Azepan-1-yl)-3-(trichloromethyl)-1,2,4-thiadiazole
CID 54220131
N,N-diethyl-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 58970596
3-Methyl-5-piperidin-1-yl-1,2,4-thiadiazole
CID 68269138
1-[5-(Azepan-1-yl)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 89752806
3-Ethyl-5-piperidin-1-yl-1,2,4-thiadiazole
CID 90745409
3-Ethyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole
CID 91187282
Dimethyl-propyl-(5-propyl-1,2,4-thiadiazol-3-yl)azanium
CID 123916075

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole (CID 71866359) is 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCCCCC2)n1.
What is the InChIKey of 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is ISXBQKFPPOXHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-9-11-10(14-12-9)13-7-5-3-4-6-8-13/h2-8H2,1H3.
What are the key properties of 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 211.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 71866359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).