(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C13H12N4OS2 — CID 170917046

IUPAC(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2cccs2)s1
InChIInChI=1S/C13H12N4OS2/c1-2-4-11-16-17-13(20-11)15-12(18)9(8-14)7-10-5-3-6-19-10/h3,5-7H,2,4H2,1H3,(H,15,17,18)/b9-7-
InChIKeyZPLGRGYBODLDOH-CLFYSBASSA-N
MW304.40 g/mol
LogP3.10
Rot. Bonds5

About (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 170917046) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID170917046
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2cccs2)s1
InChIInChI=1S/C13H12N4OS2/c1-2-4-11-16-17-13(20-11)15-12(18)9(8-14)7-10-5-3-6-19-10/h3,5-7H,2,4H2,1H3,(H,15,17,18)/b9-7-
InChIKeyZPLGRGYBODLDOH-CLFYSBASSA-N
XLogP3.10
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917127
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333069
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333067
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917443
3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916819
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 170917046) is (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CCCc1nnc(NC(=O)/C(C#N)=C\c2cccs2)s1.
What is the InChIKey of (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZPLGRGYBODLDOH-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-2-4-11-16-17-13(20-11)15-12(18)9(8-14)7-10-5-3-6-19-10/h3,5-7H,2,4H2,1H3,(H,15,17,18)/b9-7-.
What are the key properties of (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 304.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 170917046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).