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

C19H28N2O3S2 — CID 9296574

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H28N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m1/s1
InChIKeyLLELKEDIABNCHD-NVXWUHKLSA-N
MW396.58 g/mol
LogP3.19
Rot. Bonds3

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

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 9296574) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID9296574
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H28N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m1/s1
InChIKeyLLELKEDIABNCHD-NVXWUHKLSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
(4-pyridin-4-ylpiperidin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 46362695
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 42024911
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
[4-(furan-2-carbonyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 3243073
(4-pyridin-2-ylpiperazin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9111433
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 17474178

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 9296574) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is LLELKEDIABNCHD-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h3,6,13,15-17H,1-2,4-5,7-12,14H2/t15-,17-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 396.58 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 9296574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).