N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide

C18H23N3O2S — CID 51098462

IUPACN-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)C
InChIInChI=1S/C18H23N3O2S/c1-12(2)19-17(22)16(10-11-24-3)21-18(23)15-9-8-13-6-4-5-7-14(13)20-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyNIQLDAORQVYDFS-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.61
Rot. Bonds7

About N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide

N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide (PubChem CID 51098462) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
PubChem CID51098462
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)C
InChIInChI=1S/C18H23N3O2S/c1-12(2)19-17(22)16(10-11-24-3)21-18(23)15-9-8-13-6-4-5-7-14(13)20-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyNIQLDAORQVYDFS-UHFFFAOYSA-N
XLogP2.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 94820201
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 47084331
2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
CID 52908952
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
N-heptan-2-ylquinoline-2-carboxamide
CID 46571103
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401132
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
N-(1-amino-4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63754723

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide (CID 51098462) is N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide is CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)C.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide?
The InChIKey is NIQLDAORQVYDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12(2)19-17(22)16(10-11-24-3)21-18(23)15-9-8-13-6-4-5-7-14(13)20-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22)(H,21,23).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide?
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 51098462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).