N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide

C22H19FN4O2S — CID 55753887

IUPACN-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C22H19FN4O2S/c1-27(22(29)20-10-5-13-30-20)19-9-3-2-6-15(19)21(28)26-12-11-25-18-8-4-7-17(23)16(18)14-24/h2-10,13,25H,11-12H2,1H3,(H,26,28)
InChIKeyDCXWDZWLJXNUIH-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.88
Rot. Bonds7

About N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide

N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 55753887) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
PubChem CID55753887
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C22H19FN4O2S/c1-27(22(29)20-10-5-13-30-20)19-9-3-2-6-15(19)21(28)26-12-11-25-18-8-4-7-17(23)16(18)14-24/h2-10,13,25H,11-12H2,1H3,(H,26,28)
InChIKeyDCXWDZWLJXNUIH-UHFFFAOYSA-N
XLogP3.88
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
N-methyl-N-[2-(3-phenylsulfanylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 38769819
N-[2-[[2-(dimethylsulfamoyl)phenyl]methylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 24684951
N-[2-[[4-(cyanomethoxy)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35706356
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
CID 75373596
N-[2-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35700243
2,3-dichloro-N-[1-[2-(2-cyano-3-fluoroanilino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 55843475
N-[2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 55567595
N-methyl-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 131937299
N-methyl-N-[2-[[3-(propan-2-yloxymethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55748660
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95612502

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide (CID 55753887) is N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1cccs1)c1ccccc1C(=O)NCCNc1cccc(F)c1C#N.
What is the InChIKey of N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is DCXWDZWLJXNUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-27(22(29)20-10-5-13-30-20)19-9-3-2-6-15(19)21(28)26-12-11-25-18-8-4-7-17(23)16(18)14-24/h2-10,13,25H,11-12H2,1H3,(H,26,28).
What are the key properties of N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55753887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).