3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

C21H21N3O3S — CID 17253522

IUPAC3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCc4ccccc43)=C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-9-11-16(12-10-15)18-14-20(23(2)28(26,27)22-18)21(25)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3
InChIKeyIMARKLKUVLUICY-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.84
Rot. Bonds2

About 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 17253522) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID17253522
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCc4ccccc43)=C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-9-11-16(12-10-15)18-14-20(23(2)28(26,27)22-18)21(25)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3
InChIKeyIMARKLKUVLUICY-UHFFFAOYSA-N
XLogP2.84
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 22515270
3,4-dihydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829947
3,4-dihydro-2H-quinolin-1-yl-(2-methoxyphenyl)methanone
CID 903128
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
3,4-dihydro-2H-quinolin-1-yl-(2,3-dimethylphenyl)methanone
CID 47097545
3,4-dihydro-2H-quinolin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 110682720
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109100170
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715
(4-amino-1,3-dimethylpyrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 66121435
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
3,4-dihydro-2H-quinolin-1-yl-[2-[(4-methylphenyl)methylamino]-4-pyridinyl]methanone
CID 109170004

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 17253522) is 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCc4ccccc43)=C2)cc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is IMARKLKUVLUICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-9-11-16(12-10-15)18-14-20(23(2)28(26,27)22-18)21(25)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 17253522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).