2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate

C23H23FN4O5S — CID 166792590

IUPAC2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)C(C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-13(22(26)31)28(17-7-5-16(24)6-8-17)23-27-21(25)20(34-23)19(30)15-3-9-18(10-4-15)33-12-11-32-14(2)29/h3-10,13H,11-12,25H2,1-2H3,(H2,26,31)
InChIKeySKYVECLCCOZHFZ-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.05
Rot. Bonds10

About 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate

2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate (PubChem CID 166792590) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
PubChem CID166792590
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)C(C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23FN4O5S/c1-13(22(26)31)28(17-7-5-16(24)6-8-17)23-27-21(25)20(34-23)19(30)15-3-9-18(10-4-15)33-12-11-32-14(2)29/h3-10,13H,11-12,25H2,1-2H3,(H2,26,31)
InChIKeySKYVECLCCOZHFZ-UHFFFAOYSA-N
XLogP3.05
TPSA137.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate (CID 166792590) is 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)C(C)C(N)=O)nc2N)cc1.
What is the InChIKey of 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate?
The InChIKey is SKYVECLCCOZHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-13(22(26)31)28(17-7-5-16(24)6-8-17)23-27-21(25)20(34-23)19(30)15-3-9-18(10-4-15)33-12-11-32-14(2)29/h3-10,13H,11-12,25H2,1-2H3,(H2,26,31).
What are the key properties of 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate?
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate has a molecular weight of 486.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate is sourced from PubChem (CID 166792590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).