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

C18H20N4O2S — CID 2792674

IUPAC2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-9-24-15-7-5-13(6-8-15)10-14(11-19)16(23)20-18-22-21-17(25-18)12(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,20,22,23)
InChIKeyAOTNPMLXEZNESQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.00
Rot. Bonds7

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

2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 2792674) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID2792674
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-9-24-15-7-5-13(6-8-15)10-14(11-19)16(23)20-18-22-21-17(25-18)12(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,20,22,23)
InChIKeyAOTNPMLXEZNESQ-UHFFFAOYSA-N
XLogP4.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.00
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'}

Analyze 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910715
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 19227353
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
(Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916881
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(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
(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916440
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
CID 19175199
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-propoxyphenoxy)acetamide
CID 32624003

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide (CID 2792674) is 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is AOTNPMLXEZNESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-9-24-15-7-5-13(6-8-15)10-14(11-19)16(23)20-18-22-21-17(25-18)12(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,20,22,23).
What are the key properties of 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2792674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).