4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide

C26H33N3O3S2 — CID 166697861

IUPAC4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCS(=O)C(C)(CCN1CC=C(c2ccc(-c3ccc(SN4CCC4)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C26H33N3O3S2/c1-26(34(2)32,25(30)27-31)14-19-28-17-12-23(13-18-28)21-6-4-20(5-7-21)22-8-10-24(11-9-22)33-29-15-3-16-29/h4-12,31H,3,13-19H2,1-2H3,(H,27,30)
InChIKeyBURCMSJWQFBRAH-UHFFFAOYSA-N
MW499.70 g/mol
LogP4.19
Rot. Bonds9

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

4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (PubChem CID 166697861) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.

Molecular Properties

Compound Name4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
PubChem CID166697861
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCS(=O)C(C)(CCN1CC=C(c2ccc(-c3ccc(SN4CCC4)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C26H33N3O3S2/c1-26(34(2)32,25(30)27-31)14-19-28-17-12-23(13-18-28)21-6-4-20(5-7-21)22-8-10-24(11-9-22)33-29-15-3-16-29/h4-12,31H,3,13-19H2,1-2H3,(H,27,30)
InChIKeyBURCMSJWQFBRAH-UHFFFAOYSA-N
XLogP4.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-methyl-2-methylsulfinyl-4-[4-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanamide
CID 134394843
4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362438
N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
CID 166697846
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-[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
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 94506791
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The IUPAC name of 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (CID 166697861) is 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.
What is the SMILES notation for 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The canonical SMILES for 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is CS(=O)C(C)(CCN1CC=C(c2ccc(-c3ccc(SN4CCC4)cc3)cc2)CC1)C(=O)NO.
What is the InChIKey of 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The InChIKey is BURCMSJWQFBRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-26(34(2)32,25(30)27-31)14-19-28-17-12-23(13-18-28)21-6-4-20(5-7-21)22-8-10-24(11-9-22)33-29-15-3-16-29/h4-12,31H,3,13-19H2,1-2H3,(H,27,30).
What are the key properties of 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide has a molecular weight of 499.70 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is sourced from PubChem (CID 166697861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).