N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide

C21H20N2OS2 — CID 35852244

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide
SMILESCc1ccc2nc(C)c(C(=O)Nc3cccc(C4SCCS4)c3)cc2c1
InChIInChI=1S/C21H20N2OS2/c1-13-6-7-19-16(10-13)12-18(14(2)22-19)20(24)23-17-5-3-4-15(11-17)21-25-8-9-26-21/h3-7,10-12,21H,8-9H2,1-2H3,(H,23,24)
InChIKeyZXYMLWMOFGIJRB-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.58
Rot. Bonds3

About N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide (PubChem CID 35852244) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide
PubChem CID35852244
Molecular FormulaC21H20N2OS2
Molecular Weight380.54 g/mol
Exact Mass380.10
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide
SMILESCc1ccc2nc(C)c(C(=O)Nc3cccc(C4SCCS4)c3)cc2c1
InChIInChI=1S/C21H20N2OS2/c1-13-6-7-19-16(10-13)12-18(14(2)22-19)20(24)23-17-5-3-4-15(11-17)21-25-8-9-26-21/h3-7,10-12,21H,8-9H2,1-2H3,(H,23,24)
InChIKeyZXYMLWMOFGIJRB-UHFFFAOYSA-N
XLogP5.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 51580161
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
N-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethylquinoline-3-carboxamide
CID 32851617
methyl 3-[(2,6-dimethylquinoline-3-carbonyl)amino]benzoate
CID 34059816
N-[3-(1,3-dithiolan-2-yl)phenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 55607065
N-[3-(1,3-dithiolan-2-yl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34441538
N-(4-methoxyphenyl)-2,6-dimethylquinoline-3-carboxamide
CID 34742642
N-[3-(1,3-dithiolan-2-yl)phenyl]quinoline-5-carboxamide
CID 26032711
2,6-dimethyl-N-(2-methylphenyl)quinoline-3-carboxamide
CID 51283578
N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-2,6-dimethylquinoline-3-carboxamide
CID 55805245
N-(2-chloro-6-methylphenyl)-2,6-dimethylquinoline-3-carboxamide
CID 96566964
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide (CID 35852244) is N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide is Cc1ccc2nc(C)c(C(=O)Nc3cccc(C4SCCS4)c3)cc2c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide?
The InChIKey is ZXYMLWMOFGIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c1-13-6-7-19-16(10-13)12-18(14(2)22-19)20(24)23-17-5-3-4-15(11-17)21-25-8-9-26-21/h3-7,10-12,21H,8-9H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 35852244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).