5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one

C25H25F6N3O3S — CID 163922474

IUPAC5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(CC2(C)SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H25F6N3O3S/c1-23(21(35)33-22(38-23)34-9-7-32-8-10-34)13-15-3-6-19(20(11-15)36-2)37-14-16-4-5-17(24(26,27)28)12-18(16)25(29,30)31/h3-6,11-12,32H,7-10,13-14H2,1-2H3
InChIKeyRBPGGFCZAMUAND-UHFFFAOYSA-N
MW561.55 g/mol
LogP5.15
Rot. Bonds6

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one (PubChem CID 163922474) has the molecular formula C25H25F6N3O3S and a molecular weight of 561.55 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one
PubChem CID163922474
Molecular FormulaC25H25F6N3O3S
Molecular Weight561.55 g/mol
Exact Mass561.15
IUPAC Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(CC2(C)SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H25F6N3O3S/c1-23(21(35)33-22(38-23)34-9-7-32-8-10-34)13-15-3-6-19(20(11-15)36-2)37-14-16-4-5-17(24(26,27)28)12-18(16)25(29,30)31/h3-6,11-12,32H,7-10,13-14H2,1-2H3
InChIKeyRBPGGFCZAMUAND-UHFFFAOYSA-N
XLogP5.15
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 163959824
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 11598996
[difluoro-[4-[(2-methoxy-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]methyl]phosphane;5-ethylidene-2-piperazin-1-yl-1,3-thiazol-4-one
CID 143222439
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol
CID 143222465
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 76618674
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 173123017
5-[1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]propan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163641528
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 76618710
2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 76618651
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one
CID 76618652
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-piperidin-1-yl-1,3-thiazol-4-ol
CID 123783917
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol
CID 123615375

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one (CID 163922474) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one is COc1cc(CC2(C)SC(N3CCNCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one?
The InChIKey is RBPGGFCZAMUAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O3S/c1-23(21(35)33-22(38-23)34-9-7-32-8-10-34)13-15-3-6-19(20(11-15)36-2)37-14-16-4-5-17(24(26,27)28)12-18(16)25(29,30)31/h3-6,11-12,32H,7-10,13-14H2,1-2H3.
What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one?
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one has a molecular weight of 561.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 163922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).