1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one

C25H26N4O4S — CID 42317089

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CN(C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1
InChIInChI=1S/C25H26N4O4S/c1-16-26-27-24(32-16)14-28(2)12-18-10-17-8-9-20(34-3)11-21(17)29(25(18)30)13-19-15-31-22-6-4-5-7-23(22)33-19/h4-11,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyLOMMNFMKJIJTKY-IBGZPJMESA-N
MW478.57 g/mol
LogP3.89
Rot. Bonds7

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one (PubChem CID 42317089) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one
PubChem CID42317089
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CN(C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1
InChIInChI=1S/C25H26N4O4S/c1-16-26-27-24(32-16)14-28(2)12-18-10-17-8-9-20(34-3)11-21(17)29(25(18)30)13-19-15-31-22-6-4-5-7-23(22)33-19/h4-11,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyLOMMNFMKJIJTKY-IBGZPJMESA-N
XLogP3.89
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one with MolForge

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Related Compounds

3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-7-fluoro-1-(2-methylpropyl)quinolin-2-one
CID 45223642
1-(2-chloroprop-2-enyl)-3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-7-methylquinolin-2-one
CID 42540532
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2099324
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97286523
4-amino-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2115588
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 50963234
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2463251
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine
CID 125177004
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one
CID 1309794
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one (CID 42317089) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one is CSc1ccc2cc(CN(C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The InChIKey is LOMMNFMKJIJTKY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-26-27-24(32-16)14-28(2)12-18-10-17-8-9-20(34-3)11-21(17)29(25(18)30)13-19-15-31-22-6-4-5-7-23(22)33-19/h4-11,19H,12-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one has a molecular weight of 478.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one is sourced from PubChem (CID 42317089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).