1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one

C34H44N4O3S — CID 59571624

IUPAC1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
SMILESCOc1c(C(C)(C)C)cc(-c2ncc(C3CCN(C(=O)CN4CCN(c5ccccc5)C4=O)CC3)s2)cc1C(C)(C)C
InChIInChI=1S/C34H44N4O3S/c1-33(2,3)26-19-24(20-27(30(26)41-7)34(4,5)6)31-35-21-28(42-31)23-13-15-36(16-14-23)29(39)22-37-17-18-38(32(37)40)25-11-9-8-10-12-25/h8-12,19-21,23H,13-18,22H2,1-7H3
InChIKeyNBLNRQMYMIHMSH-UHFFFAOYSA-N
MW588.82 g/mol
LogP7.06
Rot. Bonds6

About 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one

1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one (PubChem CID 59571624) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
PubChem CID59571624
Molecular FormulaC34H44N4O3S
Molecular Weight588.82 g/mol
Exact Mass588.31
IUPAC Name1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
SMILESCOc1c(C(C)(C)C)cc(-c2ncc(C3CCN(C(=O)CN4CCN(c5ccccc5)C4=O)CC3)s2)cc1C(C)(C)C
InChIInChI=1S/C34H44N4O3S/c1-33(2,3)26-19-24(20-27(30(26)41-7)34(4,5)6)31-35-21-28(42-31)23-13-15-36(16-14-23)29(39)22-37-17-18-38(32(37)40)25-11-9-8-10-12-25/h8-12,19-21,23H,13-18,22H2,1-7H3
InChIKeyNBLNRQMYMIHMSH-UHFFFAOYSA-N
XLogP7.06
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
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
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-[2-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121018069
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-(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
1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121191645
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 158058383
1-(4-ethoxyphenyl)-3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]imidazolidin-2-one
CID 90632956
1-(3-chlorophenyl)-3-[2-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
CID 90629864
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one?
The IUPAC name of 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) is 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one is COc1c(C(C)(C)C)cc(-c2ncc(C3CCN(C(=O)CN4CCN(c5ccccc5)C4=O)CC3)s2)cc1C(C)(C)C.
What is the InChIKey of 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one?
The InChIKey is NBLNRQMYMIHMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-33(2,3)26-19-24(20-27(30(26)41-7)34(4,5)6)31-35-21-28(42-31)23-13-15-36(16-14-23)29(39)22-37-17-18-38(32(37)40)25-11-9-8-10-12-25/h8-12,19-21,23H,13-18,22H2,1-7H3.
What are the key properties of 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one?
1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one has a molecular weight of 588.82 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one is sourced from PubChem (CID 59571624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).