(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

C22H22FN5O3S2 — CID 170911926

IUPAC(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)CC(C)C)ns2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H22FN5O3S2/c1-13(2)12-33(30,31)22-26-21(32-27-22)25-20(29)17(11-24)10-16-9-14(3)28(15(16)4)19-8-6-5-7-18(19)23/h5-10,13H,12H2,1-4H3,(H,25,26,27,29)/b17-10-
InChIKeyAPKNYVJYUSCWMU-YVLHZVERSA-N
MW487.58 g/mol
LogP4.06
Rot. Bonds7

About (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

(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 (PubChem CID 170911926) has the molecular formula C22H22FN5O3S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170911926
Molecular FormulaC22H22FN5O3S2
Molecular Weight487.58 g/mol
Exact Mass487.11
IUPAC Name(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)CC(C)C)ns2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H22FN5O3S2/c1-13(2)12-33(30,31)22-26-21(32-27-22)25-20(29)17(11-24)10-16-9-14(3)28(15(16)4)19-8-6-5-7-18(19)23/h5-10,13H,12H2,1-4H3,(H,25,26,27,29)/b17-10-
InChIKeyAPKNYVJYUSCWMU-YVLHZVERSA-N
XLogP4.06
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.06
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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
2-cyano-3-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332436
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333033
2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332452
(Z)-2-cyano-3-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910465
3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332283
(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910173
(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911451
2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332628
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332625
(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
N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 71943384

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)CC(C)C)ns2)c(C)n1-c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is APKNYVJYUSCWMU-YVLHZVERSA-N. The full InChI is InChI=1S/C22H22FN5O3S2/c1-13(2)12-33(30,31)22-26-21(32-27-22)25-20(29)17(11-24)10-16-9-14(3)28(15(16)4)19-8-6-5-7-18(19)23/h5-10,13H,12H2,1-4H3,(H,25,26,27,29)/b17-10-.
What are the key properties of (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?
(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 has a molecular weight of 487.58 g/mol, XLogP of 4.06, 7 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-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 170911926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).