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

C31H44N4O2S — CID 143478143

IUPAC1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
SMILESCCc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cs3)CC2)n1
InChIInChI=1S/C31H44N4O2S/c1-10-23-15-20(2)35(33-23)18-27(36)34-13-11-21(12-14-34)29-32-26(19-38-29)22-16-24(30(3,4)5)28(37-9)25(17-22)31(6,7)8/h15-17,19,21H,10-14,18H2,1-9H3
InChIKeyKTHIOBFRGJONCT-UHFFFAOYSA-N
MW536.79 g/mol
LogP6.89
Rot. Bonds6

About 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

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 (PubChem CID 143478143) has the molecular formula C31H44N4O2S and a molecular weight of 536.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
PubChem CID143478143
Molecular FormulaC31H44N4O2S
Molecular Weight536.79 g/mol
Exact Mass536.32
IUPAC Name1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
SMILESCCc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cs3)CC2)n1
InChIInChI=1S/C31H44N4O2S/c1-10-23-15-20(2)35(33-23)18-27(36)34-13-11-21(12-14-34)29-32-26(19-38-29)22-16-24(30(3,4)5)28(37-9)25(17-22)31(6,7)8/h15-17,19,21H,10-14,18H2,1-9H3
InChIKeyKTHIOBFRGJONCT-UHFFFAOYSA-N
XLogP6.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid
CID 143532714
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 3-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]propanoate
CID 158750047
2-(4-chloro-2,5-dimethylimidazol-1-yl)-1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 23648714
ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate
CID 68699172
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone
CID 23648771
2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
CID 143478129
2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 23648658
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
CID 158266449
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
(2-bromo-4,5-dimethoxyphenyl)-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 4989872
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
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 154836877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cs3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is KTHIOBFRGJONCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2S/c1-10-23-15-20(2)35(33-23)18-27(36)34-13-11-21(12-14-34)29-32-26(19-38-29)22-16-24(30(3,4)5)28(37-9)25(17-22)31(6,7)8/h15-17,19,21H,10-14,18H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 536.79 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 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-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 143478143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).