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

C30H41ClN4O2S — CID 23648714

IUPAC2-(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
SMILESCOc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4c(C)nc(Cl)c4C)CC3)cs2)cc1C(C)(C)C
InChIInChI=1S/C30H41ClN4O2S/c1-18-27(31)32-19(2)35(18)16-25(36)34-12-10-20(11-13-34)24-17-38-28(33-24)21-14-22(29(3,4)5)26(37-9)23(15-21)30(6,7)8/h14-15,17,20H,10-13,16H2,1-9H3
InChIKeyQWJZRBPWEAWAGB-UHFFFAOYSA-N
MW557.20 g/mol
LogP7.29
Rot. Bonds5

About 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

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 (PubChem CID 23648714) has the molecular formula C30H41ClN4O2S and a molecular weight of 557.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID23648714
Molecular FormulaC30H41ClN4O2S
Molecular Weight557.20 g/mol
Exact Mass556.26
IUPAC Name2-(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
SMILESCOc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4c(C)nc(Cl)c4C)CC3)cs2)cc1C(C)(C)C
InChIInChI=1S/C30H41ClN4O2S/c1-18-27(31)32-19(2)35(18)16-25(36)34-12-10-20(11-13-34)24-17-38-28(33-24)21-14-22(29(3,4)5)26(37-9)23(15-21)30(6,7)8/h14-15,17,20H,10-13,16H2,1-9H3
InChIKeyQWJZRBPWEAWAGB-UHFFFAOYSA-N
XLogP7.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-c]pyridin-1-ylethanone
CID 135616773
1-[2-[4-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-3-ethylimidazol-2-one
CID 23649019
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 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
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
CID 59571621
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
3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one
CID 59571522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4c(C)nc(Cl)c4C)CC3)cs2)cc1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QWJZRBPWEAWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2S/c1-18-27(31)32-19(2)35(18)16-25(36)34-12-10-20(11-13-34)24-17-38-28(33-24)21-14-22(29(3,4)5)26(37-9)23(15-21)30(6,7)8/h14-15,17,20H,10-13,16H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 557.20 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23648714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).