(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one

C25H29FN2O4S — CID 93306805

IUPAC(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c([C@H]2S[C@@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H29FN2O4S/c1-16-23(29)28(25(33-16)21-14-20(31-2)8-9-22(21)32-3)15-17-10-12-27(13-11-17)24(30)18-4-6-19(26)7-5-18/h4-9,14,16-17,25H,10-13,15H2,1-3H3/t16-,25+/m0/s1
InChIKeyZNKZEQZVKVUQFZ-IVCQMTBJSA-N
MW472.58 g/mol
LogP4.36
Rot. Bonds6

About (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one

(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 93306805) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID93306805
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c([C@H]2S[C@@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H29FN2O4S/c1-16-23(29)28(25(33-16)21-14-20(31-2)8-9-22(21)32-3)15-17-10-12-27(13-11-17)24(30)18-4-6-19(26)7-5-18/h4-9,14,16-17,25H,10-13,15H2,1-3H3/t16-,25+/m0/s1
InChIKeyZNKZEQZVKVUQFZ-IVCQMTBJSA-N
XLogP4.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxyphenyl)-5-methyl-3-[2-(methylamino)ethyl]-1,3-thiazolidin-4-one
CID 42795938
N-[2-[2-(2,5-dimethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42815317
(3,5-dimethoxyphenyl)-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110411665
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110802471
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 50956041
[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 46906356
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
2,5-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103803
[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95142907
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one (CID 93306805) is (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one is COc1ccc(OC)c([C@H]2S[C@@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is ZNKZEQZVKVUQFZ-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-16-23(29)28(25(33-16)21-14-20(31-2)8-9-22(21)32-3)15-17-10-12-27(13-11-17)24(30)18-4-6-19(26)7-5-18/h4-9,14,16-17,25H,10-13,15H2,1-3H3/t16-,25+/m0/s1.
What are the key properties of (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one?
(2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 472.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(2,5-dimethoxyphenyl)-3-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 93306805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).