2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone

C20H20N2O3S — CID 16736012

IUPAC2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone
SMILESO=C(CS(=O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3S/c23-18(20-22-14-19(25-20)17-11-4-6-12-21-17)15-26(24)13-7-5-10-16-8-2-1-3-9-16/h1-4,6,8-9,11-12,14H,5,7,10,13,15H2
InChIKeyGITGCQFUAIHBAT-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.69
Rot. Bonds9

About 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone

2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone (PubChem CID 16736012) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone
PubChem CID16736012
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone
SMILESO=C(CS(=O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3S/c23-18(20-22-14-19(25-20)17-11-4-6-12-21-17)15-26(24)13-7-5-10-16-8-2-1-3-9-16/h1-4,6,8-9,11-12,14H,5,7,10,13,15H2
InChIKeyGITGCQFUAIHBAT-UHFFFAOYSA-N
XLogP3.69
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone?
The IUPAC name of 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone (CID 16736012) is 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone.
What is the SMILES notation for 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone?
The canonical SMILES for 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone is O=C(CS(=O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone?
The InChIKey is GITGCQFUAIHBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-18(20-22-14-19(25-20)17-11-4-6-12-21-17)15-26(24)13-7-5-10-16-8-2-1-3-9-16/h1-4,6,8-9,11-12,14H,5,7,10,13,15H2.
What are the key properties of 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone?
2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone has a molecular weight of 368.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylsulfinyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)ethanone is sourced from PubChem (CID 16736012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).