N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C18H14FN3OS — CID 921255

IUPACN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C18H14FN3OS/c19-15-9-5-4-8-14(15)12-17-21-22-18(24-17)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22,23)
InChIKeyNZXPJRYJSSBSEG-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.92
Rot. Bonds5

About N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 921255) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID921255
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C18H14FN3OS/c19-15-9-5-4-8-14(15)12-17-21-22-18(24-17)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22,23)
InChIKeyNZXPJRYJSSBSEG-UHFFFAOYSA-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

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17320573
(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
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370
3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 120500550
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 3316833
(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 921255) is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is NZXPJRYJSSBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3OS/c19-15-9-5-4-8-14(15)12-17-21-22-18(24-17)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22,23).
What are the key properties of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-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 N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 921255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).