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

C25H27N3O6S — CID 10051573

IUPACN-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCS(=O)(=O)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O6S/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-34-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-35(32,33)13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyNEMRZUUSEFABBY-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.69
Rot. Bonds7

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

N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10051573) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10051573
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCS(=O)(=O)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O6S/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-34-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-35(32,33)13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyNEMRZUUSEFABBY-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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Related Compounds

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10028828
N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18379321
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379235
N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10457222
N-[1-acetyl-3-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10322745
N-[3-[2-(hydroxyamino)-2-oxoethyl]-5-methylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10388969
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-(2-phenylacetyl)pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10257048
N-[3-[2-(hydroxyamino)-2-oxoethyl]-6-methoxyoxan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379265
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-propan-2-ylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379215
2-[4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxan-4-yl]acetic acid
CID 22032786
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379313
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,3-dimethylpiperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379440

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10051573) is N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCS(=O)(=O)CC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is NEMRZUUSEFABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-34-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-35(32,33)13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-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-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).