1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H17N3O2S — CID 65268352

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nsc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C12H17N3O2S/c1-7-13-12(18-14-7)15-9-5-3-2-4-8(9)6-10(15)11(16)17/h8-10H,2-6H2,1H3,(H,16,17)
InChIKeyKGHHREXKJFFAOM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 65268352) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID65268352
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nsc(N2C(C(=O)O)CC3CCCCC32)n1
InChIInChI=1S/C12H17N3O2S/c1-7-13-12(18-14-7)15-9-5-3-2-4-8(9)6-10(15)11(16)17/h8-10H,2-6H2,1H3,(H,16,17)
InChIKeyKGHHREXKJFFAOM-UHFFFAOYSA-N
XLogP2.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114765255
(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 136958352
5-(6-azabicyclo[3.2.0]heptan-6-yl)-3-methyl-1,2,4-thiadiazole
CID 130617041
4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
CID 82901429
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894225
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanone
CID 171992743
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 65268352) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nsc(N2C(C(=O)O)CC3CCCCC32)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KGHHREXKJFFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7-13-12(18-14-7)15-9-5-3-2-4-8(9)6-10(15)11(16)17/h8-10H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 65268352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).