4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C24H32N2O4S — CID 134362438

IUPAC4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1CC=C(c2ccc(C#CC3CCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C24H32N2O4S/c1-24(23(27)25-28,31(2,29)30)15-18-26-16-13-22(14-17-26)21-11-9-20(10-12-21)8-7-19-5-3-4-6-19/h9-13,19,28H,3-6,14-18H2,1-2H3,(H,25,27)
InChIKeyNPVKJSFGUVBJED-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.02
Rot. Bonds6

About 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 134362438) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID134362438
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1CC=C(c2ccc(C#CC3CCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C24H32N2O4S/c1-24(23(27)25-28,31(2,29)30)15-18-26-16-13-22(14-17-26)21-11-9-20(10-12-21)8-7-19-5-3-4-6-19/h9-13,19,28H,3-6,14-18H2,1-2H3,(H,25,27)
InChIKeyNPVKJSFGUVBJED-UHFFFAOYSA-N
XLogP3.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362394
N-hydroxy-4-[4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362493
N-hydroxy-4-[4-[4-(5-hydroxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362391
4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697922
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362457
N-hydroxy-4-[4-[4-(5-methoxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362488
4-[4-[4-(2-cyclopropylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697913
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362461
N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
CID 166697846
2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
CID 134362349
[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
CID 175283897
methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
CID 134394672

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 134362438) is 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1CC=C(c2ccc(C#CC3CCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is NPVKJSFGUVBJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-24(23(27)25-28,31(2,29)30)15-18-26-16-13-22(14-17-26)21-11-9-20(10-12-21)8-7-19-5-3-4-6-19/h9-13,19,28H,3-6,14-18H2,1-2H3,(H,25,27).
What are the key properties of 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 444.60 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 134362438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).