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

C31H39BrN2O4S — CID 4989872

IUPAC(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(Br)c(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cc1OC
InChIInChI=1S/C31H39BrN2O4S/c1-30(2,3)21-13-19(14-22(27(21)35)31(4,5)6)24-17-39-28(33-24)18-9-11-34(12-10-18)29(36)20-15-25(37-7)26(38-8)16-23(20)32/h13-18,35H,9-12H2,1-8H3
InChIKeyHAWXEDWVBMOCDN-UHFFFAOYSA-N
MW615.63 g/mol
LogP7.91
Rot. Bonds5

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

(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 4989872) has the molecular formula C31H39BrN2O4S and a molecular weight of 615.63 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
PubChem CID4989872
Molecular FormulaC31H39BrN2O4S
Molecular Weight615.63 g/mol
Exact Mass614.18
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(Br)c(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cc1OC
InChIInChI=1S/C31H39BrN2O4S/c1-30(2,3)21-13-19(14-22(27(21)35)31(4,5)6)24-17-39-28(33-24)18-9-11-34(12-10-18)29(36)20-15-25(37-7)26(38-8)16-23(20)32/h13-18,35H,9-12H2,1-8H3
InChIKeyHAWXEDWVBMOCDN-UHFFFAOYSA-N
XLogP7.91
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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]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
[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
[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
(2,3-dichloro-4-hydroxy-5-methoxyphenyl)-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23736318
(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3715935
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
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
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-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058
1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
CID 143478143

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 4989872) is (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is COc1cc(Br)c(C(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is HAWXEDWVBMOCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN2O4S/c1-30(2,3)21-13-19(14-22(27(21)35)31(4,5)6)24-17-39-28(33-24)18-9-11-34(12-10-18)29(36)20-15-25(37-7)26(38-8)16-23(20)32/h13-18,35H,9-12H2,1-8H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 615.63 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 4989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).