2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone

C28H26N2O2S — CID 58431652

IUPAC2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C28H26N2O2S/c31-25(26-18-23(20-33-26)22-7-3-1-4-8-22)17-21-11-12-27(29-19-21)30-15-13-28(32,14-16-30)24-9-5-2-6-10-24/h1-12,18-20,32H,13-17H2
InChIKeyVXIKJZXDBKGSBZ-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.72
Rot. Bonds6

About 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone

2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone (PubChem CID 58431652) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone
PubChem CID58431652
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C28H26N2O2S/c31-25(26-18-23(20-33-26)22-7-3-1-4-8-22)17-21-11-12-27(29-19-21)30-15-13-28(32,14-16-30)24-9-5-2-6-10-24/h1-12,18-20,32H,13-17H2
InChIKeyVXIKJZXDBKGSBZ-UHFFFAOYSA-N
XLogP5.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-Aminopyridin-3-yl)thiophene-2-carboxylic acid
CID 2052633
4-(2-Amino-5-(thiophen-3-yl)pyridin-3-yl)benzoic acid
CID 46229931
2,6-difluoro-N-(5-(2-(2-hydroxypropan-2-yl)-5-(pyridin-3-yl)thiophen-3-yl)pyridin-2-yl)benzamide
CID 45279913
2-[6-(4-Hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 58429209
2-[[[4-(4-Fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 59520215
2-[[5-[(4,4-Difluoropiperidin-1-yl)methyl]pyridin-2-yl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59526213
N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridin-3-yl]-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 68245710
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68670717
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]pyridin-2-yl]amino]thiophene-3-carboxamide
CID 68670813
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68738621
CID 88222836
CID 88222836
1,4-Dihydroxy-3-phenyl-6-(2-thienyl)-1,8-naphthyridin-2-one
CID 54735043

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone?
The IUPAC name of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone (CID 58431652) is 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone is O=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cc(-c2ccccc2)cs1.
What is the InChIKey of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone?
The InChIKey is VXIKJZXDBKGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S/c31-25(26-18-23(20-33-26)22-7-3-1-4-8-22)17-21-11-12-27(29-19-21)30-15-13-28(32,14-16-30)24-9-5-2-6-10-24/h1-12,18-20,32H,13-17H2.
What are the key properties of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone?
2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone has a molecular weight of 454.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-(4-phenylthiophen-2-yl)ethanone is sourced from PubChem (CID 58431652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).