[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

C16H25N3O2S — CID 56879188

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESCN(C)Cc1nc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cs1
InChIInChI=1S/C16H25N3O2S/c1-18(2)10-14-17-13(11-22-14)15(20)19-8-7-16(21)6-4-3-5-12(16)9-19/h11-12,21H,3-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyMGUABHPLINRRAE-LRDDRELGSA-N
MW323.46 g/mol
LogP1.97
Rot. Bonds3

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 56879188) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID56879188
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESCN(C)Cc1nc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cs1
InChIInChI=1S/C16H25N3O2S/c1-18(2)10-14-17-13(11-22-14)15(20)19-8-7-16(21)6-4-3-5-12(16)9-19/h11-12,21H,3-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyMGUABHPLINRRAE-LRDDRELGSA-N
XLogP1.97
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (CID 56879188) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is CN(C)Cc1nc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cs1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is MGUABHPLINRRAE-LRDDRELGSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-18(2)10-14-17-13(11-22-14)15(20)19-8-7-16(21)6-4-3-5-12(16)9-19/h11-12,21H,3-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 323.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 56879188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).