[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C25H23FN4O3S — CID 46795042

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cs1)c1ccccc1F
InChIInChI=1S/C25H23FN4O3S/c1-16-23(17(2)29(28-16)13-19-9-5-4-6-10-19)24(32)33-14-20-15-34-25(27-20)30(18(3)31)22-12-8-7-11-21(22)26/h4-12,15H,13-14H2,1-3H3
InChIKeyXNVHRFXUPGEWKO-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.19
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 46795042) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID46795042
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cs1)c1ccccc1F
InChIInChI=1S/C25H23FN4O3S/c1-16-23(17(2)29(28-16)13-19-9-5-4-6-10-19)24(32)33-14-20-15-34-25(27-20)30(18(3)31)22-12-8-7-11-21(22)26/h4-12,15H,13-14H2,1-3H3
InChIKeyXNVHRFXUPGEWKO-UHFFFAOYSA-N
XLogP5.19
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 46795042) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is CC(=O)N(c1nc(COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is XNVHRFXUPGEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-16-23(17(2)29(28-16)13-19-9-5-4-6-10-19)24(32)33-14-20-15-34-25(27-20)30(18(3)31)22-12-8-7-11-21(22)26/h4-12,15H,13-14H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46795042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).