(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H26N6O2S — CID 170911237

IUPAC(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(OCCn2cccc2/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)cc1C
InChIInChI=1S/C24H26N6O2S/c1-17-7-8-21(14-18(17)2)32-13-12-29-11-5-6-20(29)15-19(16-25)22(31)26-23-27-28-24(33-23)30-9-3-4-10-30/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,26,27,31)/b19-15-
InChIKeyADWLEEQWIAZFKA-CYVLTUHYSA-N
MW462.58 g/mol
LogP4.18
Rot. Bonds8

About (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170911237) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170911237
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(OCCn2cccc2/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)cc1C
InChIInChI=1S/C24H26N6O2S/c1-17-7-8-21(14-18(17)2)32-13-12-29-11-5-6-20(29)15-19(16-25)22(31)26-23-27-28-24(33-23)30-9-3-4-10-30/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,26,27,31)/b19-15-
InChIKeyADWLEEQWIAZFKA-CYVLTUHYSA-N
XLogP4.18
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910773
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
(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-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 171333704
(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073
(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
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-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913469
[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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170911237) is (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(OCCn2cccc2/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)cc1C.
What is the InChIKey of (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ADWLEEQWIAZFKA-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-17-7-8-21(14-18(17)2)32-13-12-29-11-5-6-20(29)15-19(16-25)22(31)26-23-27-28-24(33-23)30-9-3-4-10-30/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,26,27,31)/b19-15-.
What are the key properties of (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).