N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide

C27H25N5O3S — CID 42910619

IUPACN-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C27H25N5O3S/c1-36-15-13-23(30-25(33)18-8-3-2-4-9-18)27(35)32-31-26(34)21-16-24(19-10-7-14-28-17-19)29-22-12-6-5-11-20(21)22/h2-12,14,16-17,23H,13,15H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyDUIJTWSMVSEUIE-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.61
Rot. Bonds8

About N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide

N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 42910619) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID42910619
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C27H25N5O3S/c1-36-15-13-23(30-25(33)18-8-3-2-4-9-18)27(35)32-31-26(34)21-16-24(19-10-7-14-28-17-19)29-22-12-6-5-11-20(21)22/h2-12,14,16-17,23H,13,15H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyDUIJTWSMVSEUIE-UHFFFAOYSA-N
XLogP3.61
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
N'-[3-(2-hydroxyphenyl)propanoyl]-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 17496046
N'-(3-phenyl-1H-pyrazole-5-carbonyl)-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27689112
N'-(5-methylthiophene-2-carbonyl)-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27679654
1-(2-methoxyethyl)-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
CID 24819782
2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90304445
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-(4-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39311131
N-naphthalen-1-yl-2-pyridin-3-ylquinoline-4-carboxamide
CID 25180097
2-pyridin-3-yl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 24538422
2-(2-chlorophenyl)-N'-(pyridine-3-carbonyl)quinoline-4-carbohydrazide
CID 26641277
N-[(2S)-1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 35781286

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 42910619) is N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is DUIJTWSMVSEUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-36-15-13-23(30-25(33)18-8-3-2-4-9-18)27(35)32-31-26(34)21-16-24(19-10-7-14-28-17-19)29-22-12-6-5-11-20(21)22/h2-12,14,16-17,23H,13,15H2,1H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide?
N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 499.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[2-(2-pyridin-3-ylquinoline-4-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 42910619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).