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

C18H21N3O2S — CID 94820201

IUPACN-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CC1
InChIInChI=1S/C18H21N3O2S/c1-24-11-10-16(17(22)19-13-7-8-13)21-18(23)15-9-6-12-4-2-3-5-14(12)20-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H,19,22)(H,21,23)/t16-/m1/s1
InChIKeyCOCBUEOGTKEJEZ-MRXNPFEDSA-N
MW343.45 g/mol
LogP2.36
Rot. Bonds7

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

N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 94820201) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
PubChem CID94820201
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
SMILESCSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CC1
InChIInChI=1S/C18H21N3O2S/c1-24-11-10-16(17(22)19-13-7-8-13)21-18(23)15-9-6-12-4-2-3-5-14(12)20-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H,19,22)(H,21,23)/t16-/m1/s1
InChIKeyCOCBUEOGTKEJEZ-MRXNPFEDSA-N
XLogP2.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 47084331
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
CID 51098462
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
CID 52908952
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 70082091
cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 120677298
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 70082543
N-(1-propan-2-ylazetidin-3-yl)quinoline-2-carboxamide
CID 100627820

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 94820201) is N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CC1.
What is the InChIKey of N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
The InChIKey is COCBUEOGTKEJEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-24-11-10-16(17(22)19-13-7-8-13)21-18(23)15-9-6-12-4-2-3-5-14(12)20-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H,19,22)(H,21,23)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide?
N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 94820201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).