2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole

C20H20N2O3S — CID 46403394

IUPAC2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C20H20N2O3S/c23-26(24,14-12-16-7-2-1-3-8-16)22-13-6-9-17(15-22)20-21-18-10-4-5-11-19(18)25-20/h1-5,7-8,10-12,14,17H,6,9,13,15H2/b14-12+
InChIKeyCYKKQJARLHCDDE-WYMLVPIESA-N
MW368.46 g/mol
LogP4.01
Rot. Bonds4

About 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole

2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole (PubChem CID 46403394) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
PubChem CID46403394
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C20H20N2O3S/c23-26(24,14-12-16-7-2-1-3-8-16)22-13-6-9-17(15-22)20-21-18-10-4-5-11-19(18)25-20/h1-5,7-8,10-12,14,17H,6,9,13,15H2/b14-12+
InChIKeyCYKKQJARLHCDDE-WYMLVPIESA-N
XLogP4.01
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-phenylethenylsulfonyl)piperidin-3-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 71960599
4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 56714279
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
CID 86900562
2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole
CID 97221250
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 34737784
(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(2S)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-phenylacetamide
CID 94110566
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55653094
(3S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080640
(3R)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080644
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole (CID 46403394) is 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole is O=S(=O)(/C=C/c1ccccc1)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole?
The InChIKey is CYKKQJARLHCDDE-WYMLVPIESA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-26(24,14-12-16-7-2-1-3-8-16)22-13-6-9-17(15-22)20-21-18-10-4-5-11-19(18)25-20/h1-5,7-8,10-12,14,17H,6,9,13,15H2/b14-12+.
What are the key properties of 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole?
2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole has a molecular weight of 368.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 46403394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).