N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C26H25N3O4S — CID 26341794

IUPACN-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)c(N(C)C)nc2c1
InChIInChI=1S/C26H25N3O4S/c1-28(2)25-19(11-17-6-8-21(34-3)13-22(17)27-25)14-29(15-20-5-4-10-31-20)26(30)18-7-9-23-24(12-18)33-16-32-23/h4-13H,14-16H2,1-3H3
InChIKeyFPYSHOGFUQFJLL-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.19
Rot. Bonds7

About N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 26341794) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID26341794
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)c(N(C)C)nc2c1
InChIInChI=1S/C26H25N3O4S/c1-28(2)25-19(11-17-6-8-21(34-3)13-22(17)27-25)14-29(15-20-5-4-10-31-20)26(30)18-7-9-23-24(12-18)33-16-32-23/h4-13H,14-16H2,1-3H3
InChIKeyFPYSHOGFUQFJLL-UHFFFAOYSA-N
XLogP5.19
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 45251199
2-chloro-N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 1460043
N-(furan-2-ylmethyl)-N-[(2-phenylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42782299
N-(furan-2-ylmethyl)-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]propanamide
CID 25327123
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42773032
N-(furan-2-ylmethyl)-4-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 78843578
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-3,5-dimethoxybenzamide
CID 42724577
N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45197514
N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 5041792
N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8703042
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 94282177

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 26341794) is N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)c(N(C)C)nc2c1.
What is the InChIKey of N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FPYSHOGFUQFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-28(2)25-19(11-17-6-8-21(34-3)13-22(17)27-25)14-29(15-20-5-4-10-31-20)26(30)18-7-9-23-24(12-18)33-16-32-23/h4-13H,14-16H2,1-3H3.
What are the key properties of N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26341794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).