5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine

C13H21N3O2S2 — CID 103364823

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine
SMILESCCS(=O)(=O)c1c(N)nsc1N1CCC2CCCCC21
InChIInChI=1S/C13H21N3O2S2/c1-2-20(17,18)11-12(14)15-19-13(11)16-8-7-9-5-3-4-6-10(9)16/h9-10H,2-8H2,1H3,(H2,14,15)
InChIKeyLOQUTISXWWDFLS-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.29
Rot. Bonds3

About 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine (PubChem CID 103364823) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine
PubChem CID103364823
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine
SMILESCCS(=O)(=O)c1c(N)nsc1N1CCC2CCCCC21
InChIInChI=1S/C13H21N3O2S2/c1-2-20(17,18)11-12(14)15-19-13(11)16-8-7-9-5-3-4-6-10(9)16/h9-10H,2-8H2,1H3,(H2,14,15)
InChIKeyLOQUTISXWWDFLS-UHFFFAOYSA-N
XLogP2.29
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine with MolForge

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Related Compounds

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103382138
4-ethylsulfonyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-3-amine
CID 103359106
4-ethylsulfonyl-5-(4-propan-2-ylpiperazin-1-yl)-1,2-thiazol-3-amine
CID 103360501
4-(3-amino-4-ethylsulfonyl-1,2-thiazol-5-yl)-1-methyl-1,4-diazepan-2-one
CID 103365809
4-ethylsulfonyl-5-(2-ethylthiomorpholin-4-yl)-1,2-thiazol-3-amine
CID 103365542
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethoxy-1,2-thiazol-3-amine
CID 103361760
[1-(3-amino-4-cyclopropylsulfonyl-1,2-thiazol-5-yl)piperidin-2-yl]methanol
CID 103349210
1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103384791
4-ethylsulfonyl-5-N-piperidin-1-yl-1,2-thiazole-3,5-diamine
CID 103364864
ethyl 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-1,2-thiazole-4-carboxylate
CID 103380742
4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine
CID 106029236
5-N-(1-cyclohexylethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103360972

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine (CID 103364823) is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine is CCS(=O)(=O)c1c(N)nsc1N1CCC2CCCCC21.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine?
The InChIKey is LOQUTISXWWDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-2-20(17,18)11-12(14)15-19-13(11)16-8-7-9-5-3-4-6-10(9)16/h9-10H,2-8H2,1H3,(H2,14,15).
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine?
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine has a molecular weight of 315.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethylsulfonyl-1,2-thiazol-3-amine is sourced from PubChem (CID 103364823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).