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

C30H27F6N3O3S — CID 123615375

IUPAC5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCOc1cc(Cc2sc(N3CCN(c4ccccc4)CC3)nc2O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H27F6N3O3S/c1-41-25-15-19(7-10-24(25)42-18-20-8-9-21(29(31,32)33)17-23(20)30(34,35)36)16-26-27(40)37-28(43-26)39-13-11-38(12-14-39)22-5-3-2-4-6-22/h2-10,15,17,40H,11-14,16,18H2,1H3
InChIKeySAAIAHQENLLDKP-UHFFFAOYSA-N
MW623.62 g/mol
LogP7.39
Rot. Bonds8

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol (PubChem CID 123615375) has the molecular formula C30H27F6N3O3S and a molecular weight of 623.62 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol
PubChem CID123615375
Molecular FormulaC30H27F6N3O3S
Molecular Weight623.62 g/mol
Exact Mass623.17
IUPAC Name5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol
SMILESCOc1cc(Cc2sc(N3CCN(c4ccccc4)CC3)nc2O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C30H27F6N3O3S/c1-41-25-15-19(7-10-24(25)42-18-20-8-9-21(29(31,32)33)17-23(20)30(34,35)36)16-26-27(40)37-28(43-26)39-13-11-38(12-14-39)22-5-3-2-4-6-22/h2-10,15,17,40H,11-14,16,18H2,1H3
InChIKeySAAIAHQENLLDKP-UHFFFAOYSA-N
XLogP7.39
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(N-ethylanilino)-1,3-thiazol-4-ol
CID 123213926
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-ol
CID 123566242
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]methyl]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 163959824
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one
CID 163922474
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 76618674
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 11598996
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
CID 72813232
methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
CID 151454507
(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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol (CID 123615375) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol is COc1cc(Cc2sc(N3CCN(c4ccccc4)CC3)nc2O)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]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol?
The InChIKey is SAAIAHQENLLDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O3S/c1-41-25-15-19(7-10-24(25)42-18-20-8-9-21(29(31,32)33)17-23(20)30(34,35)36)16-26-27(40)37-28(43-26)39-13-11-38(12-14-39)22-5-3-2-4-6-22/h2-10,15,17,40H,11-14,16,18H2,1H3.
What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol?
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol has a molecular weight of 623.62 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 123615375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).