4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide

C25H30ClN3O4S2 — CID 22471668

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCSc4ccsc4)CC3)c2c1
InChIInChI=1S/C25H30ClN3O4S2/c1-33-17-2-3-21-19(14-17)23(20(26)15-27-21)22(30)4-6-25(24(31)28-32)7-9-29(10-8-25)11-13-35-18-5-12-34-16-18/h2-3,5,12,14-16,22,30,32H,4,6-11,13H2,1H3,(H,28,31)
InChIKeyUUMFXQDJSAFXDJ-UHFFFAOYSA-N
MW536.12 g/mol
LogP5.15
Rot. Bonds10

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 22471668) has the molecular formula C25H30ClN3O4S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide
PubChem CID22471668
Molecular FormulaC25H30ClN3O4S2
Molecular Weight536.12 g/mol
Exact Mass535.14
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCSc4ccsc4)CC3)c2c1
InChIInChI=1S/C25H30ClN3O4S2/c1-33-17-2-3-21-19(14-17)23(20(26)15-27-21)22(30)4-6-25(24(31)28-32)7-9-29(10-8-25)11-13-35-18-5-12-34-16-18/h2-3,5,12,14-16,22,30,32H,4,6-11,13H2,1H3,(H,28,31)
InChIKeyUUMFXQDJSAFXDJ-UHFFFAOYSA-N
XLogP5.15
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797405
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797349
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468842
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide
CID 20797611
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
CID 20796392
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22470076
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22471091
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468914
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796376
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22469800

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide (CID 22471668) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCSc4ccsc4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide?
The InChIKey is UUMFXQDJSAFXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S2/c1-33-17-2-3-21-19(14-17)23(20(26)15-27-21)22(30)4-6-25(24(31)28-32)7-9-29(10-8-25)11-13-35-18-5-12-34-16-18/h2-3,5,12,14-16,22,30,32H,4,6-11,13H2,1H3,(H,28,31).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 22471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).