3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole

C13H21N3S — CID 133463957

IUPAC3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CC(C)C3CCCCC32)n1
InChIInChI=1S/C13H21N3S/c1-3-12-14-13(17-15-12)16-8-9(2)10-6-4-5-7-11(10)16/h9-11H,3-8H2,1-2H3
InChIKeyUTPUPSGTGVRDOE-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.12
Rot. Bonds2

About 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole

3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole (PubChem CID 133463957) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole
PubChem CID133463957
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(N2CC(C)C3CCCCC32)n1
InChIInChI=1S/C13H21N3S/c1-3-12-14-13(17-15-12)16-8-9(2)10-6-4-5-7-11(10)16/h9-11H,3-8H2,1-2H3
InChIKeyUTPUPSGTGVRDOE-UHFFFAOYSA-N
XLogP3.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole (CID 133463957) is 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole is CCc1nsc(N2CC(C)C3CCCCC32)n1.
What is the InChIKey of 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole?
The InChIKey is UTPUPSGTGVRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-12-14-13(17-15-12)16-8-9(2)10-6-4-5-7-11(10)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole?
3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole has a molecular weight of 251.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 133463957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).