2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

C29H25F3N4O2S — CID 90057969

IUPAC2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CN2CCC(c3nnc(Cc4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1
InChIInChI=1S/C29H25F3N4O2S/c30-29(31,32)38-23-9-6-19(7-10-23)18-36-14-12-21(13-15-36)28-35-34-26(37-28)17-27-33-24-11-8-22(16-25(24)39-27)20-4-2-1-3-5-20/h1-11,16,21H,12-15,17-18H2
InChIKeyZIIBUTVONPVFMA-UHFFFAOYSA-N
MW550.61 g/mol
LogP7.22
Rot. Bonds7

About 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (PubChem CID 90057969) has the molecular formula C29H25F3N4O2S and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
PubChem CID90057969
Molecular FormulaC29H25F3N4O2S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC Name2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CN2CCC(c3nnc(Cc4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1
InChIInChI=1S/C29H25F3N4O2S/c30-29(31,32)38-23-9-6-19(7-10-23)18-36-14-12-21(13-15-36)28-35-34-26(37-28)17-27-33-24-11-8-22(16-25(24)39-27)20-4-2-1-3-5-20/h1-11,16,21H,12-15,17-18H2
InChIKeyZIIBUTVONPVFMA-UHFFFAOYSA-N
XLogP7.22
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azetidin-3-yl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
CID 90047641
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 162805835
2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 90047651
2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70801325
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
phenyl-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 55625829
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 71183075
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615380

Frequently Asked Questions

What is the IUPAC name of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (CID 90057969) is 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is FC(F)(F)Oc1ccc(CN2CCC(c3nnc(Cc4nc5ccc(-c6ccccc6)cc5s4)o3)CC2)cc1.
What is the InChIKey of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is ZIIBUTVONPVFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2S/c30-29(31,32)38-23-9-6-19(7-10-23)18-36-14-12-21(13-15-36)28-35-34-26(37-28)17-27-33-24-11-8-22(16-25(24)39-27)20-4-2-1-3-5-20/h1-11,16,21H,12-15,17-18H2.
What are the key properties of 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 550.61 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 90057969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).