2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H25N3O4S — CID 24982062

IUPAC2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-14-8-4-5-9-15(14)20(26)23-24-21(27)17(12-13-29-3)22-19(25)16-10-6-7-11-18(16)28-2/h4-11,17H,12-13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyLTXJLKPQZYFYOF-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.32
Rot. Bonds8

About 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 24982062) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID24982062
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-14-8-4-5-9-15(14)20(26)23-24-21(27)17(12-13-29-3)22-19(25)16-10-6-7-11-18(16)28-2/h4-11,17H,12-13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyLTXJLKPQZYFYOF-UHFFFAOYSA-N
XLogP2.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 24982062) is 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccccc1C.
What is the InChIKey of 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is LTXJLKPQZYFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-8-4-5-9-15(14)20(26)23-24-21(27)17(12-13-29-3)22-19(25)16-10-6-7-11-18(16)28-2/h4-11,17H,12-13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-[2-(2-methylbenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).