[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate

C22H28N2O4S — CID 175283897

IUPAC[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)ON1CC=C(c2ccc(C#CC3CNC3)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H28N2O4S/c1-4-22(2,29(3,26)27)21(25)28-24-13-11-20(12-14-24)19-9-7-17(8-10-19)5-6-18-15-23-16-18/h7-11,18,23H,4,12-16H2,1-3H3
InChIKeyDLPKUUPAMREYPM-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.02
Rot. Bonds5

About [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate

[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate (PubChem CID 175283897) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Name[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
PubChem CID175283897
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)ON1CC=C(c2ccc(C#CC3CNC3)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H28N2O4S/c1-4-22(2,29(3,26)27)21(25)28-24-13-11-20(12-14-24)19-9-7-17(8-10-19)5-6-18-15-23-16-18/h7-11,18,23H,4,12-16H2,1-3H3
InChIKeyDLPKUUPAMREYPM-UHFFFAOYSA-N
XLogP2.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362394
methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
CID 134394672
[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
CID 142687385
N-hydroxy-4-[4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362493
2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
CID 134362349
N-hydroxy-4-[4-[4-(5-hydroxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362391
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-[3-(dimethylamino)prop-1-ynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362457
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-methylsulfinylbutanamide
CID 166697922
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate (CID 175283897) is [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate is CCC(C)(C(=O)ON1CC=C(c2ccc(C#CC3CNC3)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate?
The InChIKey is DLPKUUPAMREYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-22(2,29(3,26)27)21(25)28-24-13-11-20(12-14-24)19-9-7-17(8-10-19)5-6-18-15-23-16-18/h7-11,18,23H,4,12-16H2,1-3H3.
What are the key properties of [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate?
[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate has a molecular weight of 416.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 175283897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).