[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

C24H23N5O5S — CID 170911547

IUPAC[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H23N5O5S/c1-2-32-20-14-16(8-9-18(20)34-22(31)19-7-6-12-33-19)13-17(15-25)21(30)26-23-27-28-24(35-23)29-10-4-3-5-11-29/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,30)/b17-13-
InChIKeyZTSWBWWCFBCZBI-LGMDPLHJSA-N
MW493.55 g/mol
LogP4.28
Rot. Bonds8

About [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 170911547) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID170911547
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H23N5O5S/c1-2-32-20-14-16(8-9-18(20)34-22(31)19-7-6-12-33-19)13-17(15-25)21(30)26-23-27-28-24(35-23)29-10-4-3-5-11-29/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,30)/b17-13-
InChIKeyZTSWBWWCFBCZBI-LGMDPLHJSA-N
XLogP4.28
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 6176374
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310
[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 171331955
[4-[(Z)-2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170916839
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate
CID 170913390
[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 170910899
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911070
(Z)-2-cyano-3-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 170914670

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 170911547) is [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCCC3)s2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is ZTSWBWWCFBCZBI-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-2-32-20-14-16(8-9-18(20)34-22(31)19-7-6-12-33-19)13-17(15-25)21(30)26-23-27-28-24(35-23)29-10-4-3-5-11-29/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,30)/b17-13-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 170911547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).