N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide

C19H15FN6O3S — CID 42644628

IUPACN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(F)c3)n2)n1
InChIInChI=1S/C19H15FN6O3S/c1-10(27)14-9-30-16(23-14)8-26-21-7-15(25-26)24-19(28)17-18(29-11(2)22-17)12-4-3-5-13(20)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,28)
InChIKeyOIHGVNBAPQACFQ-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.34
Rot. Bonds6

About N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide

N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 42644628) has the molecular formula C19H15FN6O3S and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID42644628
Molecular FormulaC19H15FN6O3S
Molecular Weight426.43 g/mol
Exact Mass426.09
IUPAC NameN-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(F)c3)n2)n1
InChIInChI=1S/C19H15FN6O3S/c1-10(27)14-9-30-16(23-14)8-26-21-7-15(25-26)24-19(28)17-18(29-11(2)22-17)12-4-3-5-13(20)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,28)
InChIKeyOIHGVNBAPQACFQ-UHFFFAOYSA-N
XLogP3.34
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide (CID 42644628) is N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide is CC(=O)c1csc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(F)c3)n2)n1.
What is the InChIKey of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is OIHGVNBAPQACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O3S/c1-10(27)14-9-30-16(23-14)8-26-21-7-15(25-26)24-19(28)17-18(29-11(2)22-17)12-4-3-5-13(20)6-12/h3-7,9H,8H2,1-2H3,(H,24,25,28).
What are the key properties of N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide?
N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-acetyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]-5-(3-fluorophenyl)-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42644628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).