N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide

C22H23N3O4S — CID 3168482

IUPACN'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCOc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1
InChIInChI=1S/C22H23N3O4S/c1-14-4-6-16(7-5-14)29-12-21(26)24-25-22(27)13-30-20-10-15(2)23-19-9-8-17(28-3)11-18(19)20/h4-11H,12-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyKDWIJVRACCLZTH-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.18
Rot. Bonds7

About N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide

N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide (PubChem CID 3168482) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
PubChem CID3168482
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCOc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1
InChIInChI=1S/C22H23N3O4S/c1-14-4-6-16(7-5-14)29-12-21(26)24-25-22(27)13-30-20-10-15(2)23-19-9-8-17(28-3)11-18(19)20/h4-11H,12-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyKDWIJVRACCLZTH-UHFFFAOYSA-N
XLogP3.18
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
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'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
CID 22109432
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 42536978
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 42537952
2-(6-methoxy-2-methylquinolin-4-yl)oxy-1-(4-methylphenyl)ethanone
CID 162667689
2-(6-methoxy-2-methylquinolin-4-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 112787491
N-[(2S)-butan-2-yl]-2-(6-methoxy-2-methylquinolin-4-yl)oxyacetamide
CID 40711295

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The IUPAC name of N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide (CID 3168482) is N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The canonical SMILES for N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide is COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1.
What is the InChIKey of N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
The InChIKey is KDWIJVRACCLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-4-6-16(7-5-14)29-12-21(26)24-25-22(27)13-30-20-10-15(2)23-19-9-8-17(28-3)11-18(19)20/h4-11H,12-13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide?
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide has a molecular weight of 425.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide is sourced from PubChem (CID 3168482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).