1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H29N5OS — CID 41291137

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C25H29N5OS/c31-23(29-15-12-20-8-4-5-9-22(20)17-29)18-32-25-28-27-24(21-10-13-26-14-11-21)30(25)16-19-6-2-1-3-7-19/h1-3,6-7,10-11,13-14,20,22H,4-5,8-9,12,15-18H2/t20-,22-/m0/s1
InChIKeyIMYXJEUWBVWJEO-UNMCSNQZSA-N
MW447.61 g/mol
LogP4.52
Rot. Bonds6

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 41291137) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID41291137
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C25H29N5OS/c31-23(29-15-12-20-8-4-5-9-22(20)17-29)18-32-25-28-27-24(21-10-13-26-14-11-21)30(25)16-19-6-2-1-3-7-19/h1-3,6-7,10-11,13-14,20,22H,4-5,8-9,12,15-18H2/t20-,22-/m0/s1
InChIKeyIMYXJEUWBVWJEO-UNMCSNQZSA-N
XLogP4.52
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41367970
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8846812
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431744
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112785520
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742

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-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 41291137) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)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-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IMYXJEUWBVWJEO-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H29N5OS/c31-23(29-15-12-20-8-4-5-9-22(20)17-29)18-32-25-28-27-24(21-10-13-26-14-11-21)30(25)16-19-6-2-1-3-7-19/h1-3,6-7,10-11,13-14,20,22H,4-5,8-9,12,15-18H2/t20-,22-/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-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 447.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 41291137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).