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

C16H19N3O2S — CID 49488091

IUPACN-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCNC(=O)C(CCSC)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H19N3O2S/c1-17-15(20)14(9-10-22-2)19-16(21)13-8-7-11-5-3-4-6-12(11)18-13/h3-8,14H,9-10H2,1-2H3,(H,17,20)(H,19,21)
InChIKeyDRMCUKSARYDVKG-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.83
Rot. Bonds6

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

N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 49488091) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID49488091
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCNC(=O)C(CCSC)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H19N3O2S/c1-17-15(20)14(9-10-22-2)19-16(21)13-8-7-11-5-3-4-6-12(11)18-13/h3-8,14H,9-10H2,1-2H3,(H,17,20)(H,19,21)
InChIKeyDRMCUKSARYDVKG-UHFFFAOYSA-N
XLogP1.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 49488091) is N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CNC(=O)C(CCSC)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is DRMCUKSARYDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-17-15(20)14(9-10-22-2)19-16(21)13-8-7-11-5-3-4-6-12(11)18-13/h3-8,14H,9-10H2,1-2H3,(H,17,20)(H,19,21).
What are the key properties of N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 49488091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).