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

C11H17N3S — CID 133354542

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C11H17N3S/c1-8-12-13-11(15-8)14-7-6-9-4-2-3-5-10(9)14/h9-10H,2-7H2,1H3
InChIKeyFGMFWUWVQBSIAJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.62
Rot. Bonds1

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 133354542) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID133354542
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C11H17N3S/c1-8-12-13-11(15-8)14-7-6-9-4-2-3-5-10(9)14/h9-10H,2-7H2,1H3
InChIKeyFGMFWUWVQBSIAJ-UHFFFAOYSA-N
XLogP2.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 116638932
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-amine
CID 102768884
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine
CID 82751824
[3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 102783879
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,2,4-thiadiazol-3-amine
CID 82751546
2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 131007587
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 80674326
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 82753425
2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 97009430
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 82751506
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59880463

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole (CID 133354542) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCC3CCCCC32)s1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is FGMFWUWVQBSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8-12-13-11(15-8)14-7-6-9-4-2-3-5-10(9)14/h9-10H,2-7H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 223.34 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 133354542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).