[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C26H22N2O3S — CID 112804604

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C26H22N2O3S/c29-21-11-9-18(10-12-21)19-13-15-28(16-14-19)25(30)22-6-2-1-5-20(22)17-32-26-27-23-7-3-4-8-24(23)31-26/h1-13,29H,14-17H2
InChIKeyUKWZZQOGUPJXEA-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.76
Rot. Bonds5

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 112804604) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID112804604
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C26H22N2O3S/c29-21-11-9-18(10-12-21)19-13-15-28(16-14-19)25(30)22-6-2-1-5-20(22)17-32-26-27-23-7-3-4-8-24(23)31-26/h1-13,29H,14-17H2
InChIKeyUKWZZQOGUPJXEA-UHFFFAOYSA-N
XLogP5.76
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[3-(2,6-diaminopurin-9-yl)azetidin-1-yl]methanone
CID 167960657
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 112804604) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1ccccc1CSc1nc2ccccc2o1)N1CC=C(c2ccc(O)cc2)CC1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UKWZZQOGUPJXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c29-21-11-9-18(10-12-21)19-13-15-28(16-14-19)25(30)22-6-2-1-5-20(22)17-32-26-27-23-7-3-4-8-24(23)31-26/h1-13,29H,14-17H2.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 442.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 112804604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).