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

C14H14FN3OS — CID 78792560

IUPAC(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C=C/c2cccc(F)c2)s1
InChIInChI=1S/C14H14FN3OS/c1-2-4-13-17-18-14(20-13)16-12(19)8-7-10-5-3-6-11(15)9-10/h3,5-9H,2,4H2,1H3,(H,16,18,19)/b8-7+
InChIKeyWLBIGTIEMNZHNA-BQYQJAHWSA-N
MW291.35 g/mol
LogP3.28
Rot. Bonds5

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

(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 78792560) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID78792560
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C=C/c2cccc(F)c2)s1
InChIInChI=1S/C14H14FN3OS/c1-2-4-13-17-18-14(20-13)16-12(19)8-7-10-5-3-6-11(15)9-10/h3,5-9H,2,4H2,1H3,(H,16,18,19)/b8-7+
InChIKeyWLBIGTIEMNZHNA-BQYQJAHWSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.28
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)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
(E)-3-(3-fluorophenyl)-N-(5-propyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115621065
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
2,4-difluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109760
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47141240
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 78792560) is (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)/C=C/c2cccc(F)c2)s1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is WLBIGTIEMNZHNA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-2-4-13-17-18-14(20-13)16-12(19)8-7-10-5-3-6-11(15)9-10/h3,5-9H,2,4H2,1H3,(H,16,18,19)/b8-7+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 78792560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).