N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide

C17H22N2O2S — CID 129432534

IUPACN-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
SMILESCS[C@@H](CO)[C@H](C)NC(=O)c1c(C)nc2ccccc2c1C
InChIInChI=1S/C17H22N2O2S/c1-10-13-7-5-6-8-14(13)18-12(3)16(10)17(21)19-11(2)15(9-20)22-4/h5-8,11,15,20H,9H2,1-4H3,(H,19,21)/t11-,15-/m0/s1
InChIKeyDVYSERKVEYGQML-NHYWBVRUSA-N
MW318.44 g/mol
LogP2.69
Rot. Bonds5

About N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide

N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide (PubChem CID 129432534) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
PubChem CID129432534
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
SMILESCS[C@@H](CO)[C@H](C)NC(=O)c1c(C)nc2ccccc2c1C
InChIInChI=1S/C17H22N2O2S/c1-10-13-7-5-6-8-14(13)18-12(3)16(10)17(21)19-11(2)15(9-20)22-4/h5-8,11,15,20H,9H2,1-4H3,(H,19,21)/t11-,15-/m0/s1
InChIKeyDVYSERKVEYGQML-NHYWBVRUSA-N
XLogP2.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
CID 129432532
2,4-dimethylquinoline-3-carbohydrazide
CID 3811999
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 103801373
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
CID 107168142
6-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 103917016
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103798985
2,4-dimethyl-N-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]quinoline-3-carboxamide
CID 124882388
N-[(4-fluorophenyl)methyl]-2,4-dimethylquinoline-3-carboxamide
CID 9046354
2,6-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103801255
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide?
The IUPAC name of N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide (CID 129432534) is N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide is CS[C@@H](CO)[C@H](C)NC(=O)c1c(C)nc2ccccc2c1C.
What is the InChIKey of N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide?
The InChIKey is DVYSERKVEYGQML-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-13-7-5-6-8-14(13)18-12(3)16(10)17(21)19-11(2)15(9-20)22-4/h5-8,11,15,20H,9H2,1-4H3,(H,19,21)/t11-,15-/m0/s1.
What are the key properties of N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide?
N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 129432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).