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

C14H23N3S — CID 133463842

IUPAC2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CC(C)C3CCCCC32)s1
InChIInChI=1S/C14H23N3S/c1-3-6-13-15-16-14(18-13)17-9-10(2)11-7-4-5-8-12(11)17/h10-12H,3-9H2,1-2H3
InChIKeyVZOQCIHLFPQMBH-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.51
Rot. Bonds3

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

2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole (PubChem CID 133463842) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole
PubChem CID133463842
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CC(C)C3CCCCC32)s1
InChIInChI=1S/C14H23N3S/c1-3-6-13-15-16-14(18-13)17-9-10(2)11-7-4-5-8-12(11)17/h10-12H,3-9H2,1-2H3
InChIKeyVZOQCIHLFPQMBH-UHFFFAOYSA-N
XLogP3.51
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole (CID 133463842) is 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2CC(C)C3CCCCC32)s1.
What is the InChIKey of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole?
The InChIKey is VZOQCIHLFPQMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-6-13-15-16-14(18-13)17-9-10(2)11-7-4-5-8-12(11)17/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole?
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole has a molecular weight of 265.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 133463842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).