(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

C23H24N6OS — CID 170911073

IUPAC(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
SMILESCc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nnc(N4CCCC4)s3)c2C)cc1
InChIInChI=1S/C23H24N6OS/c1-15-6-8-20(9-7-15)29-16(2)12-18(17(29)3)13-19(14-24)21(30)25-22-26-27-23(31-22)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26,30)/b19-13-
InChIKeyJFBKQGKSXNDOLZ-UYRXBGFRSA-N
MW432.55 g/mol
LogP4.40
Rot. Bonds5

About (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

(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 (PubChem CID 170911073) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170911073
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name(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
SMILESCc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nnc(N4CCCC4)s3)c2C)cc1
InChIInChI=1S/C23H24N6OS/c1-15-6-8-20(9-7-15)29-16(2)12-18(17(29)3)13-19(14-24)21(30)25-22-26-27-23(31-22)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26,30)/b19-13-
InChIKeyJFBKQGKSXNDOLZ-UYRXBGFRSA-N
XLogP4.40
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912255
(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
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
(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
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911252
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nnc(N4CCCC4)s3)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is JFBKQGKSXNDOLZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-15-6-8-20(9-7-15)29-16(2)12-18(17(29)3)13-19(14-24)21(30)25-22-26-27-23(31-22)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26,30)/b19-13-.
What are the key properties of (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?
(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 has a molecular weight of 432.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170911073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).