3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

C25H23FN6O2S — CID 55981232

IUPAC3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)Nc2ccccc2-c2n[nH]c(C(C)C)n2)cs1)c1ccccc1F
InChIInChI=1S/C25H23FN6O2S/c1-15(2)23-29-24(31-30-23)18-8-4-6-10-20(18)28-22(34)13-12-17-14-35-25(27-17)32(16(3)33)21-11-7-5-9-19(21)26/h4-15H,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyUAUJZUIPOQGJPR-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.53
Rot. Bonds7

About 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (PubChem CID 55981232) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
PubChem CID55981232
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCC(=O)N(c1nc(C=CC(=O)Nc2ccccc2-c2n[nH]c(C(C)C)n2)cs1)c1ccccc1F
InChIInChI=1S/C25H23FN6O2S/c1-15(2)23-29-24(31-30-23)18-8-4-6-10-20(18)28-22(34)13-12-17-14-35-25(27-17)32(16(3)33)21-11-7-5-9-19(21)26/h4-15H,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyUAUJZUIPOQGJPR-UHFFFAOYSA-N
XLogP5.53
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (CID 55981232) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)Nc2ccccc2-c2n[nH]c(C(C)C)n2)cs1)c1ccccc1F.
What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is UAUJZUIPOQGJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-15(2)23-29-24(31-30-23)18-8-4-6-10-20(18)28-22(34)13-12-17-14-35-25(27-17)32(16(3)33)21-11-7-5-9-19(21)26/h4-15H,1-3H3,(H,28,34)(H,29,30,31).
What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 490.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55981232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).