1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone

C29H40N4O3S — CID 59571621

IUPAC1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
SMILESCOc1cn(CC(=O)N2CCC(c3cnc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)s3)CC2)cn1
InChIInChI=1S/C29H40N4O3S/c1-28(2,3)21-13-20(14-22(26(21)36-8)29(4,5)6)27-30-15-23(37-27)19-9-11-33(12-10-19)25(34)17-32-16-24(35-7)31-18-32/h13-16,18-19H,9-12,17H2,1-8H3
InChIKeyDVPPICQINYDWCZ-UHFFFAOYSA-N
MW524.73 g/mol
LogP6.03
Rot. Bonds6

About 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone (PubChem CID 59571621) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
PubChem CID59571621
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
SMILESCOc1cn(CC(=O)N2CCC(c3cnc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)s3)CC2)cn1
InChIInChI=1S/C29H40N4O3S/c1-28(2,3)21-13-20(14-22(26(21)36-8)29(4,5)6)27-30-15-23(37-27)19-9-11-33(12-10-19)25(34)17-32-16-24(35-7)31-18-32/h13-16,18-19H,9-12,17H2,1-8H3
InChIKeyDVPPICQINYDWCZ-UHFFFAOYSA-N
XLogP6.03
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 59571624
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 135971168
methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 59571478
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-(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
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
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-[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-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid
CID 143532714
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone?
The IUPAC name of 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) is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone is COc1cn(CC(=O)N2CCC(c3cnc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)s3)CC2)cn1.
What is the InChIKey of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone?
The InChIKey is DVPPICQINYDWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-28(2,3)21-13-20(14-22(26(21)36-8)29(4,5)6)27-30-15-23(37-27)19-9-11-33(12-10-19)25(34)17-32-16-24(35-7)31-18-32/h13-16,18-19H,9-12,17H2,1-8H3.
What are the key properties of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone?
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone has a molecular weight of 524.73 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone is sourced from PubChem (CID 59571621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).