N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide

C25H25F3N4O4S — CID 159006291

IUPACN-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
SMILESCCc1ccccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1
InChIInChI=1S/C25H25F3N4O4S/c1-2-16-5-3-4-6-18(16)24-31-30-23(37-24)14-20(33)17-7-8-21(36-25(26,27)28)19(13-17)29-22(34)15-32-9-11-35-12-10-32/h3-8,13H,2,9-12,14-15H2,1H3,(H,29,34)
InChIKeyJRYOUOIJMMRNTA-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.36
Rot. Bonds9

About N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide

N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide (PubChem CID 159006291) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
PubChem CID159006291
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC NameN-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
SMILESCCc1ccccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1
InChIInChI=1S/C25H25F3N4O4S/c1-2-16-5-3-4-6-18(16)24-31-30-23(37-24)14-20(33)17-7-8-21(36-25(26,27)28)19(13-17)29-22(34)15-32-9-11-35-12-10-32/h3-8,13H,2,9-12,14-15H2,1H3,(H,29,34)
InChIKeyJRYOUOIJMMRNTA-UHFFFAOYSA-N
XLogP4.36
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 158091741
N-[5-[2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 162116430
2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
CID 147823861
N-[5-[2-[4-(2-fluoro-3-pyridinyl)phenyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 160817530
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 160554145
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
2-[3-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 142796000
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 122500892
N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 161417298

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide (CID 159006291) is N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide is CCc1ccccc1-c1nnc(CC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1.
What is the InChIKey of N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is JRYOUOIJMMRNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-2-16-5-3-4-6-18(16)24-31-30-23(37-24)14-20(33)17-7-8-21(36-25(26,27)28)19(13-17)29-22(34)15-32-9-11-35-12-10-32/h3-8,13H,2,9-12,14-15H2,1H3,(H,29,34).
What are the key properties of N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide?
N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 534.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 159006291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).