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

C35H47N3O2S — CID 3811891

IUPAC4-[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
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)c1
InChIInChI=1S/C35H47N3O2S/c1-22(2)24-12-11-13-26(18-24)35(9,10)37-32(40)38-16-14-23(15-17-38)31-36-29(21-41-31)25-19-27(33(3,4)5)30(39)28(20-25)34(6,7)8/h11-13,18-21,23,39H,1,14-17H2,2-10H3,(H,37,40)
InChIKeyWTKPMOLTDBPCPH-UHFFFAOYSA-N
MW573.85 g/mol
LogP8.97
Rot. Bonds5

About 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

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 (PubChem CID 3811891) has the molecular formula C35H47N3O2S and a molecular weight of 573.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID3811891
Molecular FormulaC35H47N3O2S
Molecular Weight573.85 g/mol
Exact Mass573.34
IUPAC Name4-[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
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)c1
InChIInChI=1S/C35H47N3O2S/c1-22(2)24-12-11-13-26(18-24)35(9,10)37-32(40)38-16-14-23(15-17-38)31-36-29(21-41-31)25-19-27(33(3,4)5)30(39)28(20-25)34(6,7)8/h11-13,18-21,23,39H,1,14-17H2,2-10H3,(H,37,40)
InChIKeyWTKPMOLTDBPCPH-UHFFFAOYSA-N
XLogP8.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.85
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methyl-3-nitrophenyl)piperidine-1-carboxamide
CID 3688058
4-cyano-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 110314986
[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
3-methyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 2892125
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
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-benzoyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 110364709
(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]-(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]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
CID 3823421
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cs3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is WTKPMOLTDBPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O2S/c1-22(2)24-12-11-13-26(18-24)35(9,10)37-32(40)38-16-14-23(15-17-38)31-36-29(21-41-31)25-19-27(33(3,4)5)30(39)28(20-25)34(6,7)8/h11-13,18-21,23,39H,1,14-17H2,2-10H3,(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 573.85 g/mol, XLogP of 8.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 3811891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).