N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

C29H26N4O4S — CID 16546797

IUPACN'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(C(=O)c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C29H26N4O4S/c1-19-16-20(2)31-29(30-19)38-18-21-8-10-24(11-9-21)28(36)33-32-26(34)17-37-25-14-12-23(13-15-25)27(35)22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,34)(H,33,36)
InChIKeySWZVKRDLHFFQPS-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.46
Rot. Bonds9

About N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (PubChem CID 16546797) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
PubChem CID16546797
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC NameN'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(C(=O)c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C29H26N4O4S/c1-19-16-20(2)31-29(30-19)38-18-21-8-10-24(11-9-21)28(36)33-32-26(34)17-37-25-14-12-23(13-15-25)27(35)22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,34)(H,33,36)
InChIKeySWZVKRDLHFFQPS-UHFFFAOYSA-N
XLogP4.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535807
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 16546756
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535828
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
4-benzoyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 7601018
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 24640496
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[2-(4-methoxyphenyl)sulfanylpropanoyl]benzohydrazide
CID 55833566

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (CID 16546797) is N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)COc3ccc(C(=O)c4ccccc4)cc3)cc2)n1.
What is the InChIKey of N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is SWZVKRDLHFFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-19-16-20(2)31-29(30-19)38-18-21-8-10-24(11-9-21)28(36)33-32-26(34)17-37-25-14-12-23(13-15-25)27(35)22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,34)(H,33,36).
What are the key properties of N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 526.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 16546797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).