1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone

C34H41N3O3S — CID 3854129

IUPAC1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1
InChIInChI=1S/C34H41N3O3S/c1-21-27(35-31(40-21)22-11-9-8-10-12-22)19-29(38)37-15-13-23(14-16-37)32-36-28(20-41-32)24-17-25(33(2,3)4)30(39)26(18-24)34(5,6)7/h8-12,17-18,20,23,39H,13-16,19H2,1-7H3
InChIKeyYJLYFODEOCILPQ-UHFFFAOYSA-N
MW571.79 g/mol
LogP8.02
Rot. Bonds5

About 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone

1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone (PubChem CID 3854129) has the molecular formula C34H41N3O3S and a molecular weight of 571.79 g/mol. Its IUPAC name is 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
PubChem CID3854129
Molecular FormulaC34H41N3O3S
Molecular Weight571.79 g/mol
Exact Mass571.29
IUPAC Name1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1
InChIInChI=1S/C34H41N3O3S/c1-21-27(35-31(40-21)22-11-9-8-10-12-22)19-29(38)37-15-13-23(14-16-37)32-36-28(20-41-32)24-17-25(33(2,3)4)30(39)26(18-24)34(5,6)7/h8-12,17-18,20,23,39H,13-16,19H2,1-7H3
InChIKeyYJLYFODEOCILPQ-UHFFFAOYSA-N
XLogP8.02
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.79
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 23742109
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3579882
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 3811891
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 4989872
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110371629
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058
1-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetyl]piperidine-4-carboxylic acid
CID 119166403
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
CID 3707270

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone (CID 3854129) is 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone is Cc1oc(-c2ccccc2)nc1CC(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone?
The InChIKey is YJLYFODEOCILPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3S/c1-21-27(35-31(40-21)22-11-9-8-10-12-22)19-29(38)37-15-13-23(14-16-37)32-36-28(20-41-32)24-17-25(33(2,3)4)30(39)26(18-24)34(5,6)7/h8-12,17-18,20,23,39H,13-16,19H2,1-7H3.
What are the key properties of 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone?
1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone has a molecular weight of 571.79 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 3854129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).