N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

C21H16ClFN6O2S — CID 24556369

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)n2)c(F)c1
InChIInChI=1S/C21H16ClFN6O2S/c1-11-19(28-29(27-11)15-5-3-4-13(22)8-15)20(31)26-21-25-18(10-32-21)16-7-6-14(9-17(16)23)24-12(2)30/h3-10H,1-2H3,(H,24,30)(H,25,26,31)
InChIKeyGAJLARWTPUFQMK-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.70
Rot. Bonds5

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 24556369) has the molecular formula C21H16ClFN6O2S and a molecular weight of 470.92 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID24556369
Molecular FormulaC21H16ClFN6O2S
Molecular Weight470.92 g/mol
Exact Mass470.07
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)n2)c(F)c1
InChIInChI=1S/C21H16ClFN6O2S/c1-11-19(28-29(27-11)15-5-3-4-13(22)8-15)20(31)26-21-25-18(10-32-21)16-7-6-14(9-17(16)23)24-12(2)30/h3-10H,1-2H3,(H,24,30)(H,25,26,31)
InChIKeyGAJLARWTPUFQMK-UHFFFAOYSA-N
XLogP4.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 24556369) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is GAJLARWTPUFQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O2S/c1-11-19(28-29(27-11)15-5-3-4-13(22)8-15)20(31)26-21-25-18(10-32-21)16-7-6-14(9-17(16)23)24-12(2)30/h3-10H,1-2H3,(H,24,30)(H,25,26,31).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 470.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 24556369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).