methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C25H24FN3O4S — CID 3701323

IUPACmethyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C25H24FN3O4S/c1-33-25(32)18-3-2-4-20(14-18)27-23(31)21-15-34-24(28-21)17-9-11-29(12-10-17)22(30)13-16-5-7-19(26)8-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,27,31)
InChIKeyKMVHJMYFVANYNO-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 3701323) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID3701323
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Namemethyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C25H24FN3O4S/c1-33-25(32)18-3-2-4-20(14-18)27-23(31)21-15-34-24(28-21)17-9-11-29(12-10-17)22(30)13-16-5-7-19(26)8-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,27,31)
InChIKeyKMVHJMYFVANYNO-UHFFFAOYSA-N
XLogP4.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 3701323) is methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is KMVHJMYFVANYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-33-25(32)18-3-2-4-20(14-18)27-23(31)21-15-34-24(28-21)17-9-11-29(12-10-17)22(30)13-16-5-7-19(26)8-6-16/h2-8,14-15,17H,9-13H2,1H3,(H,27,31).
What are the key properties of methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 481.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3701323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).