5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one

C25H24F3N3O3S — CID 11598577

IUPAC5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cccc(CCc2n[nH]c(=O)o2)c1
InChIInChI=1S/C25H24F3N3O3S/c1-2-3-7-20-21(35-23(29-20)17-9-11-18(12-10-17)25(26,27)28)15-33-19-6-4-5-16(14-19)8-13-22-30-31-24(32)34-22/h4-6,9-12,14H,2-3,7-8,13,15H2,1H3,(H,31,32)
InChIKeyRAIRTRYCRCWUIN-UHFFFAOYSA-N
MW503.55 g/mol
LogP6.21
Rot. Bonds10

About 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 11598577) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID11598577
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cccc(CCc2n[nH]c(=O)o2)c1
InChIInChI=1S/C25H24F3N3O3S/c1-2-3-7-20-21(35-23(29-20)17-9-11-18(12-10-17)25(26,27)28)15-33-19-6-4-5-16(14-19)8-13-22-30-31-24(32)34-22/h4-6,9-12,14H,2-3,7-8,13,15H2,1H3,(H,31,32)
InChIKeyRAIRTRYCRCWUIN-UHFFFAOYSA-N
XLogP6.21
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9845832
(E)-3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acrylic acid
CID 9932563
{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acetic acid
CID 22727983
(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
CID 22728016
2,2-Dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
methyl (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
CID 166631516
3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate
CID 6735087
2-Methyl-2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]propanoic acid
CID 9825738
Methyl 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 9889184
Ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate
CID 10115804
(2-Methyl-4-{1-[4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-yl]ethoxy}-phenoxy)-acetic acid ethyl ester
CID 10116630

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one (CID 11598577) is 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cccc(CCc2n[nH]c(=O)o2)c1.
What is the InChIKey of 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RAIRTRYCRCWUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-2-3-7-20-21(35-23(29-20)17-9-11-18(12-10-17)25(26,27)28)15-33-19-6-4-5-16(14-19)8-13-22-30-31-24(32)34-22/h4-6,9-12,14H,2-3,7-8,13,15H2,1H3,(H,31,32).
What are the key properties of 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 503.55 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 11598577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).