ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate

C22H23F3N4O2S — CID 10139711

IUPACethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)c1nc(NCc2ccc(C(F)(F)F)cc2)ns1
InChIInChI=1S/C22H23F3N4O2S/c1-2-31-19(30)12-13-29(15-17-6-4-3-5-7-17)21-27-20(28-32-21)26-14-16-8-10-18(11-9-16)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,28)
InChIKeyUGZBLIJFSKSHND-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.13
Rot. Bonds10

About ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate

ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 10139711) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID10139711
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Nameethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)c1nc(NCc2ccc(C(F)(F)F)cc2)ns1
InChIInChI=1S/C22H23F3N4O2S/c1-2-31-19(30)12-13-29(15-17-6-4-3-5-7-17)21-27-20(28-32-21)26-14-16-8-10-18(11-9-16)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,28)
InChIKeyUGZBLIJFSKSHND-UHFFFAOYSA-N
XLogP5.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 10139711) is ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)c1nc(NCc2ccc(C(F)(F)F)cc2)ns1.
What is the InChIKey of ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is UGZBLIJFSKSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-2-31-19(30)12-13-29(15-17-6-4-3-5-7-17)21-27-20(28-32-21)26-14-16-8-10-18(11-9-16)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate?
ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 464.51 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[3-[[4-(trifluoromethyl)phenyl]methylamino]-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 10139711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).