(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H20N2OS — CID 77094068

IUPAC(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(Cc1cscn1)CC2
InChIInChI=1S/C13H20N2OS/c16-13-4-2-1-3-11(13)7-15(6-5-13)8-12-9-17-10-14-12/h9-11,16H,1-8H2/t11-,13-/m0/s1
InChIKeyBYJLFAWPNMYNNO-AAEUAGOBSA-N
MW252.38 g/mol
LogP2.27
Rot. Bonds2

About (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 77094068) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID77094068
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(Cc1cscn1)CC2
InChIInChI=1S/C13H20N2OS/c16-13-4-2-1-3-11(13)7-15(6-5-13)8-12-9-17-10-14-12/h9-11,16H,1-8H2/t11-,13-/m0/s1
InChIKeyBYJLFAWPNMYNNO-AAEUAGOBSA-N
XLogP2.27
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-hydrazinylpyrazin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103061142
2-[[5-(ethylamino)pyrazin-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103056725
2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097574
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107935
(5S,6S)-8-(1,3-thiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110155828
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102871
2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115965
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351
(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419127
(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419126
2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097111
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 77094068) is (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@H]1CN(Cc1cscn1)CC2.
What is the InChIKey of (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BYJLFAWPNMYNNO-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20N2OS/c16-13-4-2-1-3-11(13)7-15(6-5-13)8-12-9-17-10-14-12/h9-11,16H,1-8H2/t11-,13-/m0/s1.
What are the key properties of (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 252.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 77094068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).