(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide

C23H19F3N4O4S — CID 11352626

IUPAC(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3OC(F)(F)F)c(OC)c2)s1
InChIInChI=1S/C23H19F3N4O4S/c1-3-20-29-30-22(35-20)28-21(31)16(12-27)10-14-8-9-18(19(11-14)32-2)33-13-15-6-4-5-7-17(15)34-23(24,25)26/h4-11H,3,13H2,1-2H3,(H,28,30,31)/b16-10+
InChIKeyDUABHTXFYJRUEP-MHWRWJLKSA-N
MW504.49 g/mol
LogP5.13
Rot. Bonds9

About (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide (PubChem CID 11352626) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide
PubChem CID11352626
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3OC(F)(F)F)c(OC)c2)s1
InChIInChI=1S/C23H19F3N4O4S/c1-3-20-29-30-22(35-20)28-21(31)16(12-27)10-14-8-9-18(19(11-14)32-2)33-13-15-6-4-5-7-17(15)34-23(24,25)26/h4-11H,3,13H2,1-2H3,(H,28,30,31)/b16-10+
InChIKeyDUABHTXFYJRUEP-MHWRWJLKSA-N
XLogP5.13
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide (CID 11352626) is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3OC(F)(F)F)c(OC)c2)s1.
What is the InChIKey of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide?
The InChIKey is DUABHTXFYJRUEP-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c1-3-20-29-30-22(35-20)28-21(31)16(12-27)10-14-8-9-18(19(11-14)32-2)33-13-15-6-4-5-7-17(15)34-23(24,25)26/h4-11H,3,13H2,1-2H3,(H,28,30,31)/b16-10+.
What are the key properties of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide has a molecular weight of 504.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 11352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).