(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

C22H21FN6O2S — CID 170912255

IUPAC(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H21FN6O2S/c1-14-11-16(15(2)29(14)19-6-4-3-5-18(19)23)12-17(13-24)20(30)25-21-26-27-22(32-21)28-7-9-31-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H,25,26,30)/b17-12-
InChIKeyKAWSPDLFZAAHTR-ATVHPVEESA-N
MW452.52 g/mol
LogP3.47
Rot. Bonds5

About (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

(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 (PubChem CID 170912255) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170912255
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H21FN6O2S/c1-14-11-16(15(2)29(14)19-6-4-3-5-18(19)23)12-17(13-24)20(30)25-21-26-27-22(32-21)28-7-9-31-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H,25,26,30)/b17-12-
InChIKeyKAWSPDLFZAAHTR-ATVHPVEESA-N
XLogP3.47
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.47
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-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912337
(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-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 71943384
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)c(C)n1-c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is KAWSPDLFZAAHTR-ATVHPVEESA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-14-11-16(15(2)29(14)19-6-4-3-5-18(19)23)12-17(13-24)20(30)25-21-26-27-22(32-21)28-7-9-31-10-8-28/h3-6,11-12H,7-10H2,1-2H3,(H,25,26,30)/b17-12-.
What are the key properties of (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?
(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 has a molecular weight of 452.52 g/mol, XLogP of 3.47, 5 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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).