[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone

C29H38N2O3S2 — CID 3741284

IUPAC[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
SMILESCCOc1ccsc1C(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1
InChIInChI=1S/C29H38N2O3S2/c1-8-34-23-11-14-35-25(23)27(33)31-12-9-18(10-13-31)26-30-22(17-36-26)19-15-20(28(2,3)4)24(32)21(16-19)29(5,6)7/h11,14-18,32H,8-10,12-13H2,1-7H3
InChIKeyXPFKODIXBCEXAO-UHFFFAOYSA-N
MW526.77 g/mol
LogP7.59
Rot. Bonds5

About [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (PubChem CID 3741284) has the molecular formula C29H38N2O3S2 and a molecular weight of 526.77 g/mol. Its IUPAC name is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
PubChem CID3741284
Molecular FormulaC29H38N2O3S2
Molecular Weight526.77 g/mol
Exact Mass526.23
IUPAC Name[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
SMILESCCOc1ccsc1C(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1
InChIInChI=1S/C29H38N2O3S2/c1-8-34-23-11-14-35-25(23)27(33)31-12-9-18(10-13-31)26-30-22(17-36-26)19-15-20(28(2,3)4)24(32)21(16-19)29(5,6)7/h11,14-18,32H,8-10,12-13H2,1-7H3
InChIKeyXPFKODIXBCEXAO-UHFFFAOYSA-N
XLogP7.59
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 23742109
(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-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3579882
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
CID 3746568
[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
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
N-(4-chloro-2-methylphenyl)-2-[2-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethoxy]acetamide
CID 5014002
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
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
CID 3823421
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
CID 3833951
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The IUPAC name of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (CID 3741284) is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is CCOc1ccsc1C(=O)N1CCC(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CC1.
What is the InChIKey of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The InChIKey is XPFKODIXBCEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S2/c1-8-34-23-11-14-35-25(23)27(33)31-12-9-18(10-13-31)26-30-22(17-36-26)19-15-20(28(2,3)4)24(32)21(16-19)29(5,6)7/h11,14-18,32H,8-10,12-13H2,1-7H3.
What are the key properties of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone has a molecular weight of 526.77 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is sourced from PubChem (CID 3741284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).