[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

C21H26N2O2S — CID 9225627

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)cc2)cs1
InChIInChI=1S/C21H26N2O2S/c1-15-22-19(14-26-15)13-25-20-8-6-17(7-9-20)21(24)23-11-10-16-4-2-3-5-18(16)12-23/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m1/s1
InChIKeySHAIKPQJAVDFIL-AEFFLSMTSA-N
MW370.52 g/mol
LogP4.68
Rot. Bonds4

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (PubChem CID 9225627) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
PubChem CID9225627
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)cc2)cs1
InChIInChI=1S/C21H26N2O2S/c1-15-22-19(14-26-15)13-25-20-8-6-17(7-9-20)21(24)23-11-10-16-4-2-3-5-18(16)12-23/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m1/s1
InChIKeySHAIKPQJAVDFIL-AEFFLSMTSA-N
XLogP4.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone with MolForge

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Related Compounds

1-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 29202246
(4-methylpiperidin-1-yl)-[1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 55949056
[4-(3-methyl-1,2-oxazol-5-yl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 166328343
1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55813442
[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 55495671
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 40804918
(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 41135388
[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226694
[(3S)-3-aminopiperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 124628209
(3R)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 124574822
N-[(1R,2S)-2-methylcyclohexyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9273087

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (CID 9225627) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is Cc1nc(COc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)cc2)cs1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is SHAIKPQJAVDFIL-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15-22-19(14-26-15)13-25-20-8-6-17(7-9-20)21(24)23-11-10-16-4-2-3-5-18(16)12-23/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 370.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 9225627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).