(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C18H14FN3OS — CID 7943906

IUPAC(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16(23)20-18-22-21-17(24-18)12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+
InChIKeyDZPYPVMRNUFVJM-DHZHZOJOSA-N
MW339.40 g/mol
LogP3.92
Rot. Bonds5

About (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 7943906) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID7943906
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16(23)20-18-22-21-17(24-18)12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+
InChIKeyDZPYPVMRNUFVJM-DHZHZOJOSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 3599557
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766370
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 7729168
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17320573

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 7943906) is (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is DZPYPVMRNUFVJM-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16(23)20-18-22-21-17(24-18)12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+.
What are the key properties of (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 339.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7943906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).