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

C23H30N4O2S — CID 47084331

IUPACN-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(C2CC2)CC1
InChIInChI=1S/C23H30N4O2S/c1-30-15-12-21(22(28)24-17-10-13-27(14-11-17)18-7-8-18)26-23(29)20-9-6-16-4-2-3-5-19(16)25-20/h2-6,9,17-18,21H,7-8,10-15H2,1H3,(H,24,28)(H,26,29)
InChIKeyXENVJRQVJDYRFF-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.83
Rot. Bonds8

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

N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 47084331) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID47084331
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(C2CC2)CC1
InChIInChI=1S/C23H30N4O2S/c1-30-15-12-21(22(28)24-17-10-13-27(14-11-17)18-7-8-18)26-23(29)20-9-6-16-4-2-3-5-19(16)25-20/h2-6,9,17-18,21H,7-8,10-15H2,1H3,(H,24,28)(H,26,29)
InChIKeyXENVJRQVJDYRFF-UHFFFAOYSA-N
XLogP2.83
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide with MolForge

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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-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
CID 51098462
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 70082091
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 70082543
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
CID 52908952
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24685827
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
CID 55727911
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 57017062

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 47084331) is N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(C2CC2)CC1.
What is the InChIKey of N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is XENVJRQVJDYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-30-15-12-21(22(28)24-17-10-13-27(14-11-17)18-7-8-18)26-23(29)20-9-6-16-4-2-3-5-19(16)25-20/h2-6,9,17-18,21H,7-8,10-15H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 47084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).