N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C21H13F6N3OS — CID 74423814

IUPACN-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1nncs1
InChIInChI=1S/C21H13F6N3OS/c22-20(23,24)15-8-4-13(5-9-15)17(14-6-10-16(11-7-14)21(25,26)27)2-1-3-18(31)29-19-30-28-12-32-19/h1-12H,(H,29,30,31)
InChIKeyQELNFLKLCVZVQQ-UHFFFAOYSA-N
MW469.41 g/mol
LogP6.20
Rot. Bonds5

About N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 74423814) has the molecular formula C21H13F6N3OS and a molecular weight of 469.41 g/mol. Its IUPAC name is N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID74423814
Molecular FormulaC21H13F6N3OS
Molecular Weight469.41 g/mol
Exact Mass469.07
IUPAC NameN-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1nncs1
InChIInChI=1S/C21H13F6N3OS/c22-20(23,24)15-8-4-13(5-9-15)17(14-6-10-16(11-7-14)21(25,26)27)2-1-3-18(31)29-19-30-28-12-32-19/h1-12H,(H,29,30,31)
InChIKeyQELNFLKLCVZVQQ-UHFFFAOYSA-N
XLogP6.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 844289
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)cinnamamide
CID 5782024
(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 840314
(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1292825
(2E)-N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 25060151
(E)-3-(2,6-difluoro-4-propylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 178646963
3-(2,6-difluoro-4-propylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 178646970
3-(4-ethylphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 178647004
3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 840313
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1292824
(Z)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1752460

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 74423814) is N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1nncs1.
What is the InChIKey of N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is QELNFLKLCVZVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3OS/c22-20(23,24)15-8-4-13(5-9-15)17(14-6-10-16(11-7-14)21(25,26)27)2-1-3-18(31)29-19-30-28-12-32-19/h1-12H,(H,29,30,31).
What are the key properties of N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 469.41 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-thiadiazol-2-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 74423814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).