N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C25H27N3O4S — CID 10457222

IUPACN-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCSC3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O4S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-32-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-33-16-25/h2-3,5-10,13,31H,4,11-12,14-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyAYQPMNAHZYARBZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.01
Rot. Bonds7

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

N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10457222) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10457222
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCSC3)cc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O4S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-32-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-33-16-25/h2-3,5-10,13,31H,4,11-12,14-16H2,1H3,(H,27,30)(H,28,29)
InChIKeyAYQPMNAHZYARBZ-UHFFFAOYSA-N
XLogP4.01
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18379321
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10028828
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxothian-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10051573
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-propan-2-ylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379215
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379235
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]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379313
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]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 18379225
N-[3-[2-(hydroxyamino)-2-oxoethyl]-6-methoxyoxan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379265
2-[4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxan-4-yl]acetic acid
CID 22032786

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10457222) is N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCSC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is AYQPMNAHZYARBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-13-19(21-5-2-3-6-22(21)26-17)15-32-20-9-7-18(8-10-20)24(30)27-25(14-23(29)28-31)11-4-12-33-16-25/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]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 465.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydroxyamino)-2-oxoethyl]thian-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10457222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).