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

C30H37N5O2S — CID 135971168

IUPAC1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC(C)(C)c1cc(-c2ncc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H37N5O2S/c1-29(2,3)21-14-20(15-22(26(21)37)30(4,5)6)28-32-16-24(38-28)19-9-12-34(13-10-19)25(36)17-35-18-33-23-8-7-11-31-27(23)35/h7-8,11,14-16,18-19,37H,9-10,12-13,17H2,1-6H3
InChIKeyFFSTWCKRUHGACF-UHFFFAOYSA-N
MW531.73 g/mol
LogP6.26
Rot. Bonds4

About 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

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 (PubChem CID 135971168) has the molecular formula C30H37N5O2S and a molecular weight of 531.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID135971168
Molecular FormulaC30H37N5O2S
Molecular Weight531.73 g/mol
Exact Mass531.27
IUPAC Name1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC(C)(C)c1cc(-c2ncc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H37N5O2S/c1-29(2,3)21-14-20(15-22(26(21)37)30(4,5)6)28-32-16-24(38-28)19-9-12-34(13-10-19)25(36)17-35-18-33-23-8-7-11-31-27(23)35/h7-8,11,14-16,18-19,37H,9-10,12-13,17H2,1-6H3
InChIKeyFFSTWCKRUHGACF-UHFFFAOYSA-N
XLogP6.26
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
CID 59571621
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-[5-chloro-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 16747157
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-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 158454674
1-[4-[4-[3-bromo-4-methoxy-5-(1-methylcyclopropyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 16747053
2-imidazo[4,5-b]pyridin-3-yl-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564331
1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 68761984
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-(benzimidazol-1-yl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ncc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 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?
The InChIKey is FFSTWCKRUHGACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S/c1-29(2,3)21-14-20(15-22(26(21)37)30(4,5)6)28-32-16-24(38-28)19-9-12-34(13-10-19)25(36)17-35-18-33-23-8-7-11-31-27(23)35/h7-8,11,14-16,18-19,37H,9-10,12-13,17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 531.73 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 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-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 135971168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).