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

C18H22N2OS2 — CID 9489977

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H22N2OS2/c1-12-16(23-17(19-12)15-7-4-10-22-15)18(21)20-9-8-13-5-2-3-6-14(13)11-20/h4,7,10,13-14H,2-3,5-6,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyZAOSWVKMDRKGAW-KGLIPLIRSA-N
MW346.52 g/mol
LogP4.83
Rot. Bonds2

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 9489977) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID9489977
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H22N2OS2/c1-12-16(23-17(19-12)15-7-4-10-22-15)18(21)20-9-8-13-5-2-3-6-14(13)11-20/h4,7,10,13-14H,2-3,5-6,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyZAOSWVKMDRKGAW-KGLIPLIRSA-N
XLogP4.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.83
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-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119543267
N,N-dimethyl-1-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxamide
CID 134015544
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119517324
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021640
2-methyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 18159950
(4-hydroxy-4-methylpiperidin-1-yl)-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 80703277
(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764339
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 60599375
1-[4-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 27674640
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 102738532
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27562943

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-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (CID 9489977) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2cccs2)sc1C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is ZAOSWVKMDRKGAW-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-12-16(23-17(19-12)15-7-4-10-22-15)18(21)20-9-8-13-5-2-3-6-14(13)11-20/h4,7,10,13-14H,2-3,5-6,8-9,11H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 346.52 g/mol, XLogP of 4.83, 2 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-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 9489977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).