N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide

C14H15N3O2S2 — CID 90112826

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)N[C@@H](C)C(N)=O)c2cccnc12
InChIInChI=1S/C14H15N3O2S2/c1-8(13(15)18)17-14(19)10-5-6-11(21-20-2)12-9(10)4-3-7-16-12/h3-8H,1-2H3,(H2,15,18)(H,17,19)/t8-/m0/s1
InChIKeyVSQWIEWAQDYPJF-QMMMGPOBSA-N
MW321.43 g/mol
LogP2.21
Rot. Bonds5

About N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide (PubChem CID 90112826) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
PubChem CID90112826
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)N[C@@H](C)C(N)=O)c2cccnc12
InChIInChI=1S/C14H15N3O2S2/c1-8(13(15)18)17-14(19)10-5-6-11(21-20-2)12-9(10)4-3-7-16-12/h3-8H,1-2H3,(H2,15,18)(H,17,19)/t8-/m0/s1
InChIKeyVSQWIEWAQDYPJF-QMMMGPOBSA-N
XLogP2.21
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112316
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[5-[(5-acetamido-6-amino-6-oxohexyl)carbamoyl]quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 144616698
N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762823
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762753
N-(1H-indazol-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762755
2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 63615241
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
CID 74762751
(2R)-2-(quinoline-5-carbonylamino)propanoic acid
CID 54990837
methyl (2S)-2-[(2-fluoropyridine-3-carbonyl)amino]propanoate
CID 107358613
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90112937
4-amino-N-(1-amino-1-oxopropan-2-yl)pyridine-3-carboxamide
CID 81243304

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide (CID 90112826) is N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide is CSSc1ccc(C(=O)N[C@@H](C)C(N)=O)c2cccnc12.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The InChIKey is VSQWIEWAQDYPJF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-8(13(15)18)17-14(19)10-5-6-11(21-20-2)12-9(10)4-3-7-16-12/h3-8H,1-2H3,(H2,15,18)(H,17,19)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide is sourced from PubChem (CID 90112826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).