N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

C23H26N4O3S — CID 46643384

IUPACN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCSc1ccc(N2CC(C(=O)NNC(=O)CN3CCCc4ccccc43)CC2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-31-19-10-8-18(9-11-19)27-14-17(13-22(27)29)23(30)25-24-21(28)15-26-12-4-6-16-5-2-3-7-20(16)26/h2-3,5,7-11,17H,4,6,12-15H2,1H3,(H,24,28)(H,25,30)
InChIKeyITOGJTAFCGGYHF-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.36
Rot. Bonds5

About N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 46643384) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID46643384
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCSc1ccc(N2CC(C(=O)NNC(=O)CN3CCCc4ccccc43)CC2=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-31-19-10-8-18(9-11-19)27-14-17(13-22(27)29)23(30)25-24-21(28)15-26-12-4-6-16-5-2-3-7-20(16)26/h2-3,5,7-11,17H,4,6,12-15H2,1H3,(H,24,28)(H,25,30)
InChIKeyITOGJTAFCGGYHF-UHFFFAOYSA-N
XLogP2.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 46657943
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
N'-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43072311
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110620154
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hexanehydrazide
CID 38707921
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]acetohydrazide
CID 9272269
N-(2,6-dimethylphenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46634969
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 46643384) is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is CSc1ccc(N2CC(C(=O)NNC(=O)CN3CCCc4ccccc43)CC2=O)cc1.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is ITOGJTAFCGGYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-31-19-10-8-18(9-11-19)27-14-17(13-22(27)29)23(30)25-24-21(28)15-26-12-4-6-16-5-2-3-7-20(16)26/h2-3,5,7-11,17H,4,6,12-15H2,1H3,(H,24,28)(H,25,30).
What are the key properties of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 438.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 46643384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).