1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one

C23H21ClN4O4S — CID 42331267

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CNCc3nonc3C)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1
InChIInChI=1S/C23H21ClN4O4S/c1-13-19(27-32-26-13)10-25-9-15-5-14-3-4-17(33-2)7-20(14)28(23(15)29)11-16-6-21-22(8-18(16)24)31-12-30-21/h3-8,25H,9-12H2,1-2H3
InChIKeyHCZWPMWDBMVAGG-UHFFFAOYSA-N
MW484.97 g/mol
LogP4.14
Rot. Bonds7

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one (PubChem CID 42331267) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one
PubChem CID42331267
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CNCc3nonc3C)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1
InChIInChI=1S/C23H21ClN4O4S/c1-13-19(27-32-26-13)10-25-9-15-5-14-3-4-17(33-2)7-20(14)28(23(15)29)11-16-6-21-22(8-18(16)24)31-12-30-21/h3-8,25H,9-12H2,1-2H3
InChIKeyHCZWPMWDBMVAGG-UHFFFAOYSA-N
XLogP4.14
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one with MolForge

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Related Compounds

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 42485422
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
CID 45225790
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
CID 118757805
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
CID 12811052
2-[(4S)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-methylsulfanylphenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107923
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate
CID 54210504
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid
CID 21224865
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699523
3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoxalin-2-one
CID 72940907
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
CID 54005158

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one (CID 42331267) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one is CSc1ccc2cc(CNCc3nonc3C)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one?
The InChIKey is HCZWPMWDBMVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-13-19(27-32-26-13)10-25-9-15-5-14-3-4-17(33-2)7-20(14)28(23(15)29)11-16-6-21-22(8-18(16)24)31-12-30-21/h3-8,25H,9-12H2,1-2H3.
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one has a molecular weight of 484.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one is sourced from PubChem (CID 42331267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).