[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

C19H25N3O4S — CID 26743221

IUPAC[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESC[C@@H]1CCN(C(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25N3O4S/c1-13-9-10-22(16-7-4-3-6-14(13)16)19(23)17-12-15(18-8-5-11-26-18)20-27(24,25)21(17)2/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyRERZDHKTOIPMBG-IJEWVQPXSA-N
MW391.49 g/mol
LogP2.57
Rot. Bonds2

About [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 26743221) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID26743221
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESC[C@@H]1CCN(C(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25N3O4S/c1-13-9-10-22(16-7-4-3-6-14(13)16)19(23)17-12-15(18-8-5-11-26-18)20-27(24,25)21(17)2/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyRERZDHKTOIPMBG-IJEWVQPXSA-N
XLogP2.57
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone with MolForge

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Related Compounds

N,N-diethyl-5-(2-furyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515311
N-(Adamantan-1-ylmethyl)-5-(2-furyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 6625522
[5-(2-Furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL](2-methyl-1-piperidinyl)methanone
CID 22515295
5-(2-Furyl)-2-methyl-3-{[4-benzylpiperazinyl]carbonyl}-1,2,6-thiadiazine-1,1-d ione
CID 17253818
1-{[5-(2-furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl]carbonyl}-4-methyldecahydroquinoline
CID 17253821
[5-(2-Furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL](4-methyl-1-piperazinyl)methanone
CID 22515291
(2-Ethyl-1-piperidinyl)[5-(2-furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL]methanone
CID 22515293
[5-(2-Furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL](4-methyl-1-piperidinyl)methanone
CID 22515294
(2,6-Dimethyl-1-piperidinyl)[5-(2-furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL]methanone
CID 22515298
N-cyclohexyl-5-(2-furyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515299
3,4-Dihydro-1(2H)-quinolinyl[5-(2-furyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL]methanone
CID 22515302
5-(2-furyl)-2-methyl-N-(1-phenylethyl)-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515303

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 26743221) is [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is C[C@@H]1CCN(C(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is RERZDHKTOIPMBG-IJEWVQPXSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-9-10-22(16-7-4-3-6-14(13)16)19(23)17-12-15(18-8-5-11-26-18)20-27(24,25)21(17)2/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3/t13-,14+,16-/m1/s1.
What are the key properties of [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 391.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 26743221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).