N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C17H21N3O2S — CID 49488089

IUPACN-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)N(C)C
InChIInChI=1S/C17H21N3O2S/c1-20(2)17(22)15(10-11-23-3)19-16(21)14-9-8-12-6-4-5-7-13(12)18-14/h4-9,15H,10-11H2,1-3H3,(H,19,21)
InChIKeyFYBRMRLHPYPNPQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.17
Rot. Bonds6

About N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 49488089) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID49488089
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)N(C)C
InChIInChI=1S/C17H21N3O2S/c1-20(2)17(22)15(10-11-23-3)19-16(21)14-9-8-12-6-4-5-7-13(12)18-14/h4-9,15H,10-11H2,1-3H3,(H,19,21)
InChIKeyFYBRMRLHPYPNPQ-UHFFFAOYSA-N
XLogP2.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 49488089) is N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is FYBRMRLHPYPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20(2)17(22)15(10-11-23-3)19-16(21)14-9-8-12-6-4-5-7-13(12)18-14/h4-9,15H,10-11H2,1-3H3,(H,19,21).
What are the key properties of N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 49488089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).