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

C17H18N4O3S2 — CID 171332886

IUPAC2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C17H18N4O3S2/c1-4-26(23,24)17-21-20-16(25-17)19-15(22)14(10-18)9-12-5-7-13(8-6-12)11(2)3/h5-9,11H,4H2,1-3H3,(H,19,20,22)
InChIKeyPHDACQUQHJNXTJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.00
Rot. Bonds6

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

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 171332886) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID171332886
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C17H18N4O3S2/c1-4-26(23,24)17-21-20-16(25-17)19-15(22)14(10-18)9-12-5-7-13(8-6-12)11(2)3/h5-9,11H,4H2,1-3H3,(H,19,20,22)
InChIKeyPHDACQUQHJNXTJ-UHFFFAOYSA-N
XLogP3.00
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 170914636
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
CID 171332945
[4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 171332954
[4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate
CID 171333026
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333596
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 170914670
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332869

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 171332886) is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C(C)C)cc2)s1.
What is the InChIKey of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PHDACQUQHJNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-4-26(23,24)17-21-20-16(25-17)19-15(22)14(10-18)9-12-5-7-13(8-6-12)11(2)3/h5-9,11H,4H2,1-3H3,(H,19,20,22).
What are the key properties of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 171332886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).