tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate

C30H27F4N3O5S — CID 58025688

IUPACtert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C30H27F4N3O5S/c1-30(2,3)42-25(39)12-13-35-24(38)16-41-23-7-5-4-6-20(23)29-37(28(40)26-21(33)14-19(32)15-22(26)34)36-27(43-29)17-8-10-18(31)11-9-17/h4-11,14-15,29H,12-13,16H2,1-3H3,(H,35,38)
InChIKeyXSPFNZZALSCCNV-UHFFFAOYSA-N
MW617.62 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate

tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate (PubChem CID 58025688) has the molecular formula C30H27F4N3O5S and a molecular weight of 617.62 g/mol. Its IUPAC name is tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
PubChem CID58025688
Molecular FormulaC30H27F4N3O5S
Molecular Weight617.62 g/mol
Exact Mass617.16
IUPAC Nametert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C30H27F4N3O5S/c1-30(2,3)42-25(39)12-13-35-24(38)16-41-23-7-5-4-6-20(23)29-37(28(40)26-21(33)14-19(32)15-22(26)34)36-27(43-29)17-8-10-18(31)11-9-17/h4-11,14-15,29H,12-13,16H2,1-3H3,(H,35,38)
InChIKeyXSPFNZZALSCCNV-UHFFFAOYSA-N
XLogP5.72
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
CID 67278887
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 67149180
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 67149161
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866
2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149454
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
CID 58025690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate (CID 58025688) is tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate?
The InChIKey is XSPFNZZALSCCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O5S/c1-30(2,3)42-25(39)12-13-35-24(38)16-41-23-7-5-4-6-20(23)29-37(28(40)26-21(33)14-19(32)15-22(26)34)36-27(43-29)17-8-10-18(31)11-9-17/h4-11,14-15,29H,12-13,16H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate?
tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate has a molecular weight of 617.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate is sourced from PubChem (CID 58025688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).