2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

C22H19FN6O2S — CID 91424075

IUPAC2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C22H19FN6O2S/c1-29(20(30)17(10-24)8-15-5-3-7-25-11-15)13-19-14-32-22(27-19)28-21(31)26-12-16-4-2-6-18(23)9-16/h2-9,11,14H,12-13H2,1H3,(H2,26,27,28,31)
InChIKeyMIBMDFBPGOQRNA-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.56
Rot. Bonds7

About 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (PubChem CID 91424075) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
PubChem CID91424075
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C22H19FN6O2S/c1-29(20(30)17(10-24)8-15-5-3-7-25-11-15)13-19-14-32-22(27-19)28-21(31)26-12-16-4-2-6-18(23)9-16/h2-9,11,14H,12-13H2,1H3,(H2,26,27,28,31)
InChIKeyMIBMDFBPGOQRNA-UHFFFAOYSA-N
XLogP3.56
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
3-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-6-methoxy-N-methylpyridazine-4-carboxamide
CID 86661317
4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 87095221
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 87095634
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 87095207
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87095002
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
CID 87095233

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (CID 91424075) is 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)C(C#N)=Cc1cccnc1.
What is the InChIKey of 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The InChIKey is MIBMDFBPGOQRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-29(20(30)17(10-24)8-15-5-3-7-25-11-15)13-19-14-32-22(27-19)28-21(31)26-12-16-4-2-6-18(23)9-16/h2-9,11,14H,12-13H2,1H3,(H2,26,27,28,31).
What are the key properties of 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 91424075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).