2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile

C20H19N3O3S2 — CID 135387632

IUPAC2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile
SMILESCOCCCS(=O)CSc1nc(-c2cnco2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)14-27-20-17(11-21)16(15-6-3-2-4-7-15)10-18(23-20)19-12-22-13-26-19/h2-4,6-7,10,12-13H,5,8-9,14H2,1H3
InChIKeyONXLQIWFGGZOTC-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.11
Rot. Bonds9

About 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile

2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile (PubChem CID 135387632) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile
PubChem CID135387632
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile
SMILESCOCCCS(=O)CSc1nc(-c2cnco2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)14-27-20-17(11-21)16(15-6-3-2-4-7-15)10-18(23-20)19-12-22-13-26-19/h2-4,6-7,10,12-13H,5,8-9,14H2,1H3
InChIKeyONXLQIWFGGZOTC-UHFFFAOYSA-N
XLogP4.11
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

alpha-Ketooxazole, 5ll
CID 16735550
alpha-Ketooxazole, 5mm
CID 16735551
alpha-Ketooxazole, 12c
CID 16736012
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-(methylthio)phenyl)heptane
CID 16736629
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-(methylthio)phenyl)heptane
CID 16736630
alpha-Ketooxazole, 5kk
CID 16737011
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-(methylthio)phenyl)heptane
CID 16738134
5-(Benzylsulfinyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)pentan-1-one
CID 16735592
1-[5-[5-[(E)-2-methylsulfinylethenyl]-2-pyridinyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 76325440
1-[5-[5-[(E)-2-methylsulfonylethenyl]-2-pyridinyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 76336259
ethyl (E)-2-[6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]-3-pyridinyl]ethenesulfonate
CID 76336262
1-[5-[5-(Methylsulfanylmethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 76314535

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile (CID 135387632) is 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile is COCCCS(=O)CSc1nc(-c2cnco2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is ONXLQIWFGGZOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)14-27-20-17(11-21)16(15-6-3-2-4-7-15)10-18(23-20)19-12-22-13-26-19/h2-4,6-7,10,12-13H,5,8-9,14H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile?
2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 413.52 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinylmethylsulfanyl)-6-(1,3-oxazol-5-yl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 135387632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).