2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C18H20N4OS — CID 2790450

IUPAC2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H20N4OS/c1-11(2)14-7-5-13(6-8-14)9-15(10-19)16(23)20-18-22-21-17(24-18)12(3)4/h5-9,11-12H,1-4H3,(H,20,22,23)
InChIKeyWAPXFPCMZSLYAO-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.33
Rot. Bonds5

About 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 2790450) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID2790450
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H20N4OS/c1-11(2)14-7-5-13(6-8-14)9-15(10-19)16(23)20-18-22-21-17(24-18)12(3)4/h5-9,11-12H,1-4H3,(H,20,22,23)
InChIKeyWAPXFPCMZSLYAO-UHFFFAOYSA-N
XLogP4.33
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916753
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331452
(Z)-2-cyano-3-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917387
(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910715
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911487
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 2790450) is 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is WAPXFPCMZSLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11(2)14-7-5-13(6-8-14)9-15(10-19)16(23)20-18-22-21-17(24-18)12(3)4/h5-9,11-12H,1-4H3,(H,20,22,23).
What are the key properties of 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 340.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).