ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate

C22H27F3N4O4S — CID 3547184

IUPACethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate
SMILESCCCCN(CCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)CCC(=O)OCC
InChIInChI=1S/C22H27F3N4O4S/c1-3-5-13-29(18(31)10-11-19(32)33-4-2)14-12-17(30)26-21-28-27-20(34-21)15-6-8-16(9-7-15)22(23,24)25/h6-9H,3-5,10-14H2,1-2H3,(H,26,28,30)
InChIKeyRSPKQXVYDLTGAZ-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.52
Rot. Bonds12

About ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate

ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate (PubChem CID 3547184) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate
PubChem CID3547184
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Nameethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate
SMILESCCCCN(CCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)CCC(=O)OCC
InChIInChI=1S/C22H27F3N4O4S/c1-3-5-13-29(18(31)10-11-19(32)33-4-2)14-12-17(30)26-21-28-27-20(34-21)15-6-8-16(9-7-15)22(23,24)25/h6-9H,3-5,10-14H2,1-2H3,(H,26,28,30)
InChIKeyRSPKQXVYDLTGAZ-UHFFFAOYSA-N
XLogP4.52
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate (CID 3547184) is ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate is CCCCN(CCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate?
The InChIKey is RSPKQXVYDLTGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-3-5-13-29(18(31)10-11-19(32)33-4-2)14-12-17(30)26-21-28-27-20(34-21)15-6-8-16(9-7-15)22(23,24)25/h6-9H,3-5,10-14H2,1-2H3,(H,26,28,30).
What are the key properties of ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate?
ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate has a molecular weight of 500.54 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate is sourced from PubChem (CID 3547184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).