N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C25H27N3O6S — CID 10028828

IUPACN-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCS(=O)(=O)C3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O6S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-34-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-35(32,33)16-25/h2-3,5-10,13,31H,4,11-12,14-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyXXLMCCRWHBFQEY-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.69
Rot. Bonds7

About N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10028828) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10028828
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCS(=O)(=O)C3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O6S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-34-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-35(32,33)16-25/h2-3,5-10,13,31H,4,11-12,14-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyXXLMCCRWHBFQEY-UHFFFAOYSA-N
XLogP2.69
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10028828) is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCS(=O)(=O)C3)cc2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is XXLMCCRWHBFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-34-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-35(32,33)16-25/h2-3,5-10,13,31H,4,11-12,14-16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 497.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10028828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).