[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate

C26H30FN3O4S — CID 41061006

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCC(=O)N(c1nc(COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cs1)c1ccccc1F
InChIInChI=1S/C26H30FN3O4S/c1-16(31)30(22-5-3-2-4-21(22)27)25-29-20(15-35-25)14-34-24(33)13-28-23(32)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h2-5,15,17-19H,6-14H2,1H3,(H,28,32)
InChIKeyMIWJSNCYIQEIIY-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.73
Rot. Bonds8

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 41061006) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID41061006
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCC(=O)N(c1nc(COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cs1)c1ccccc1F
InChIInChI=1S/C26H30FN3O4S/c1-16(31)30(22-5-3-2-4-21(22)27)25-29-20(15-35-25)14-34-24(33)13-28-23(32)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h2-5,15,17-19H,6-14H2,1H3,(H,28,32)
InChIKeyMIWJSNCYIQEIIY-UHFFFAOYSA-N
XLogP4.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 41061006) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate is CC(=O)N(c1nc(COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is MIWJSNCYIQEIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-16(31)30(22-5-3-2-4-21(22)27)25-29-20(15-35-25)14-34-24(33)13-28-23(32)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h2-5,15,17-19H,6-14H2,1H3,(H,28,32).
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 499.61 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 41061006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).