1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine

C13H21N3S — CID 82751824

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C13H21N3S/c1-9(14)12-8-15-13(17-12)16-7-6-10-4-2-3-5-11(10)16/h8-11H,2-7,14H2,1H3
InChIKeyPGGOYZSCQDJQJA-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.93
Rot. Bonds2

About 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine

1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 82751824) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine
PubChem CID82751824
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C13H21N3S/c1-9(14)12-8-15-13(17-12)16-7-6-10-4-2-3-5-11(10)16/h8-11H,2-7,14H2,1H3
InChIKeyPGGOYZSCQDJQJA-UHFFFAOYSA-N
XLogP2.93
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine (CID 82751824) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine is CC(N)c1cnc(N2CCC3CCCCC32)s1.
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is PGGOYZSCQDJQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9(14)12-8-15-13(17-12)16-7-6-10-4-2-3-5-11(10)16/h8-11H,2-7,14H2,1H3.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine?
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 251.40 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 82751824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).