1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone

C18H22N4OS — CID 94519611

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ncccn2)n1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H22N4OS/c23-16(22-9-6-13-4-1-2-5-14(13)11-22)10-15-12-24-18(21-15)17-19-7-3-8-20-17/h3,7-8,12-14H,1-2,4-6,9-11H2/t13-,14-/m0/s1
InChIKeyZGMCXDIMSOLYIQ-KBPBESRZSA-N
MW342.47 g/mol
LogP3.18
Rot. Bonds3

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 94519611) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID94519611
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ncccn2)n1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H22N4OS/c23-16(22-9-6-13-4-1-2-5-14(13)11-22)10-15-12-24-18(21-15)17-19-7-3-8-20-17/h3,7-8,12-14H,1-2,4-6,9-11H2/t13-,14-/m0/s1
InChIKeyZGMCXDIMSOLYIQ-KBPBESRZSA-N
XLogP3.18
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone (CID 94519611) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ncccn2)n1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is ZGMCXDIMSOLYIQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-16(22-9-6-13-4-1-2-5-14(13)11-22)10-15-12-24-18(21-15)17-19-7-3-8-20-17/h3,7-8,12-14H,1-2,4-6,9-11H2/t13-,14-/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 342.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 94519611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).