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

C20H25N3O2S — CID 9489969

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCc1cc(CSc2ncccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)no1
InChIInChI=1S/C20H25N3O2S/c1-14-11-17(22-25-14)13-26-19-18(7-4-9-21-19)20(24)23-10-8-15-5-2-3-6-16(15)12-23/h4,7,9,11,15-16H,2-3,5-6,8,10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyPMZVYVKZXPUZRF-CVEARBPZSA-N
MW371.51 g/mol
LogP4.32
Rot. Bonds4

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone (PubChem CID 9489969) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
PubChem CID9489969
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
SMILESCc1cc(CSc2ncccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)no1
InChIInChI=1S/C20H25N3O2S/c1-14-11-17(22-25-14)13-26-19-18(7-4-9-21-19)20(24)23-10-8-15-5-2-3-6-16(15)12-23/h4,7,9,11,15-16H,2-3,5-6,8,10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyPMZVYVKZXPUZRF-CVEARBPZSA-N
XLogP4.32
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 119412076
cyclobutyl-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 56512652
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 29326752
N-butyl-N-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]piperidine-4-carboxamide
CID 55862307
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 55478811
N-(2-methylcyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 78811351
[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 35349967
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34563641
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8633247
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46675600
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119452695

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone (CID 9489969) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone is Cc1cc(CSc2ncccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)no1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
The InChIKey is PMZVYVKZXPUZRF-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-11-17(22-25-14)13-26-19-18(7-4-9-21-19)20(24)23-10-8-15-5-2-3-6-16(15)12-23/h4,7,9,11,15-16H,2-3,5-6,8,10,12-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone has a molecular weight of 371.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]methanone is sourced from PubChem (CID 9489969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).