2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

C29H29N3O2S — CID 58431611

IUPAC2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)c(C(=O)Cc3ccc(N4CCC(O)(c5ccccc5)CC4)nc3)s2)cc1
InChIInChI=1S/C29H29N3O2S/c1-20-8-11-23(12-9-20)28-31-21(2)27(35-28)25(33)18-22-10-13-26(30-19-22)32-16-14-29(34,15-17-32)24-6-4-3-5-7-24/h3-13,19,34H,14-18H2,1-2H3
InChIKeyJJEQREFQKVGHSU-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.74
Rot. Bonds6

About 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58431611) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
PubChem CID58431611
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)c(C(=O)Cc3ccc(N4CCC(O)(c5ccccc5)CC4)nc3)s2)cc1
InChIInChI=1S/C29H29N3O2S/c1-20-8-11-23(12-9-20)28-31-21(2)27(35-28)25(33)18-22-10-13-26(30-19-22)32-16-14-29(34,15-17-32)24-6-4-3-5-7-24/h3-13,19,34H,14-18H2,1-2H3
InChIKeyJJEQREFQKVGHSU-UHFFFAOYSA-N
XLogP5.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 46202974
2-[6-(4-Phenylpiperidin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 58429168
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
4-[2-[Methyl-[5-[6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid
CID 58706473
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-pyridin-3-yl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526048
N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 67391202
N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridin-3-yl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 68245705
4-[[5-[6-[[4-(Fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid
CID 71159237
[4-[(4-Fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
CID 89491807
4-hydroxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 91222374
[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 144984265
2-[[5-Cyclopropyl-4-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 166023431

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (CID 58431611) is 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is Cc1ccc(-c2nc(C)c(C(=O)Cc3ccc(N4CCC(O)(c5ccccc5)CC4)nc3)s2)cc1.
What is the InChIKey of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is JJEQREFQKVGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-20-8-11-23(12-9-20)28-31-21(2)27(35-28)25(33)18-22-10-13-26(30-19-22)32-16-14-29(34,15-17-32)24-6-4-3-5-7-24/h3-13,19,34H,14-18H2,1-2H3.
What are the key properties of 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 483.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58431611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).