2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

C45H46N4O5S2 — CID 174659585

IUPAC2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1)C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1
InChIInChI=1S/C45H46N4O5S2/c50-33-21-17-31(18-22-33)37-29-55-44(46-37)39-15-7-9-25-48(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)49-26-10-8-16-40(49)45-47-38(30-56-45)32-19-23-34(51)24-20-32/h1-6,11-14,17-24,29-30,39-42,50-51H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1
InChIKeyJYNMMGIZXTVDOI-PPSFMLEKSA-N
MW787.02 g/mol
LogP9.56
Rot. Bonds14

About 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (PubChem CID 174659585) has the molecular formula C45H46N4O5S2 and a molecular weight of 787.02 g/mol. Its IUPAC name is 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.

Molecular Properties

Compound Name2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
PubChem CID174659585
Molecular FormulaC45H46N4O5S2
Molecular Weight787.02 g/mol
Exact Mass786.29
IUPAC Name2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1)C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1
InChIInChI=1S/C45H46N4O5S2/c50-33-21-17-31(18-22-33)37-29-55-44(46-37)39-15-7-9-25-48(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)49-26-10-8-16-40(49)45-47-38(30-56-45)32-19-23-34(51)24-20-32/h1-6,11-14,17-24,29-30,39-42,50-51H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1
InChIKeyJYNMMGIZXTVDOI-PPSFMLEKSA-N
XLogP9.56
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
CID 174659580
2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
CID 174659584
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899
N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
2-[(2R)-2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyacetaldehyde
CID 87550200
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
[(2R)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174594287
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The IUPAC name of 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (CID 174659585) is 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.
What is the SMILES notation for 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The canonical SMILES for 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is O=C(C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1)C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1.
What is the InChIKey of 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The InChIKey is JYNMMGIZXTVDOI-PPSFMLEKSA-N. The full InChI is InChI=1S/C45H46N4O5S2/c50-33-21-17-31(18-22-33)37-29-55-44(46-37)39-15-7-9-25-48(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)49-26-10-8-16-40(49)45-47-38(30-56-45)32-19-23-34(51)24-20-32/h1-6,11-14,17-24,29-30,39-42,50-51H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1.
What are the key properties of 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one has a molecular weight of 787.02 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is sourced from PubChem (CID 174659585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).