N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide

C21H28N2O3S — CID 166697846

IUPACN-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
SMILESCOCC#Cc1ccc(C2=CCN(CCC(C)(SC)C(=O)NO)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(27-3,20(24)22-25)12-15-23-13-10-19(11-14-23)18-8-6-17(7-9-18)5-4-16-26-2/h6-10,25H,11-16H2,1-3H3,(H,22,24)
InChIKeyZLOVVDDUGOCQQB-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.79
Rot. Bonds7

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

N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide (PubChem CID 166697846) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
PubChem CID166697846
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
SMILESCOCC#Cc1ccc(C2=CCN(CCC(C)(SC)C(=O)NO)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(27-3,20(24)22-25)12-15-23-13-10-19(11-14-23)18-8-6-17(7-9-18)5-4-16-26-2/h6-10,25H,11-16H2,1-3H3,(H,22,24)
InChIKeyZLOVVDDUGOCQQB-UHFFFAOYSA-N
XLogP2.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.79
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

N-hydroxy-4-[4-[4-(5-methoxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362488
N-hydroxy-4-[4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362493
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-hydroxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362391
4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362438
4-[4-[4-(2-cyclopropylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697913
4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362394
4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697922
methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate
CID 166697871
2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
CID 134362349
tert-butyl 4-[6-(3-methoxyprop-1-ynyl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362475
4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697861

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide?
The IUPAC name of N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide (CID 166697846) is N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide is COCC#Cc1ccc(C2=CCN(CCC(C)(SC)C(=O)NO)CC2)cc1.
What is the InChIKey of N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide?
The InChIKey is ZLOVVDDUGOCQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-21(27-3,20(24)22-25)12-15-23-13-10-19(11-14-23)18-8-6-17(7-9-18)5-4-16-26-2/h6-10,25H,11-16H2,1-3H3,(H,22,24).
What are the key properties of N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide?
N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide has a molecular weight of 388.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 166697846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).