N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide

C17H22N2O2S2 — CID 90112316

IUPACN-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCOCC(NC(=O)c1ccc(SSC)c2ncccc12)C(C)C
InChIInChI=1S/C17H22N2O2S2/c1-11(2)14(10-21-3)19-17(20)13-7-8-15(23-22-4)16-12(13)6-5-9-18-16/h5-9,11,14H,10H2,1-4H3,(H,19,20)
InChIKeyMLZCOFJFERWXLW-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.01
Rot. Bonds7

About N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide

N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide (PubChem CID 90112316) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
PubChem CID90112316
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCOCC(NC(=O)c1ccc(SSC)c2ncccc12)C(C)C
InChIInChI=1S/C17H22N2O2S2/c1-11(2)14(10-21-3)19-17(20)13-7-8-15(23-22-4)16-12(13)6-5-9-18-16/h5-9,11,14H,10H2,1-4H3,(H,19,20)
InChIKeyMLZCOFJFERWXLW-UHFFFAOYSA-N
XLogP4.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112826
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762753
N-(1H-indazol-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762755
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
2-amino-N-(1-methoxy-3-methylbutan-2-yl)quinoline-4-carboxamide
CID 65053035
2-(ethylamino)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)pyridine-4-carboxamide
CID 105386649
8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
CID 74762751
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615108
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
8-ethoxyquinoline-5-carbohydrazide
CID 84613958
N-(4-chloro-1-methoxybutan-2-yl)quinoline-8-carboxamide
CID 106155330
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide (CID 90112316) is N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide is COCC(NC(=O)c1ccc(SSC)c2ncccc12)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The InChIKey is MLZCOFJFERWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-11(2)14(10-21-3)19-17(20)13-7-8-15(23-22-4)16-12(13)6-5-9-18-16/h5-9,11,14H,10H2,1-4H3,(H,19,20).
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide has a molecular weight of 350.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide is sourced from PubChem (CID 90112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).