(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H26N6O2S — CID 170912337

IUPAC(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1ccccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c1C
InChIInChI=1S/C24H26N6O2S/c1-4-18-7-5-6-8-21(18)30-16(2)13-19(17(30)3)14-20(15-25)22(31)26-23-27-28-24(33-23)29-9-11-32-12-10-29/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,27,31)/b20-14-
InChIKeyBUPSAQQFEFEYAY-ZHZULCJRSA-N
MW462.58 g/mol
LogP3.89
Rot. Bonds6

About (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170912337) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170912337
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1ccccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c1C
InChIInChI=1S/C24H26N6O2S/c1-4-18-7-5-6-8-21(18)30-16(2)13-19(17(30)3)14-20(15-25)22(31)26-23-27-28-24(33-23)29-9-11-32-12-10-29/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,27,31)/b20-14-
InChIKeyBUPSAQQFEFEYAY-ZHZULCJRSA-N
XLogP3.89
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912255
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912561
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912415
(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-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
(Z)-2-cyano-3-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 170911396
2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332989
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170912337) is (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1ccccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is BUPSAQQFEFEYAY-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-4-18-7-5-6-8-21(18)30-16(2)13-19(17(30)3)14-20(15-25)22(31)26-23-27-28-24(33-23)29-9-11-32-12-10-29/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,27,31)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 3.89, 6 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-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).