2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C23H22FN3O2S — CID 118711671

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C23H22FN3O2S/c1-14(2)13-29-20-8-7-17(10-18(20)11-25)23-27-15(3)21(30-23)22(28)26-12-16-5-4-6-19(24)9-16/h4-10,14H,12-13H2,1-3H3,(H,26,28)
InChIKeyJEDJTSLSROEBEH-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.09
Rot. Bonds7

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118711671) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118711671
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C23H22FN3O2S/c1-14(2)13-29-20-8-7-17(10-18(20)11-25)23-27-15(3)21(30-23)22(28)26-12-16-5-4-6-19(24)9-16/h4-10,14H,12-13H2,1-3H3,(H,26,28)
InChIKeyJEDJTSLSROEBEH-UHFFFAOYSA-N
XLogP5.09
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118711671) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JEDJTSLSROEBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-14(2)13-29-20-8-7-17(10-18(20)11-25)23-27-15(3)21(30-23)22(28)26-12-16-5-4-6-19(24)9-16/h4-10,14H,12-13H2,1-3H3,(H,26,28).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).