ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C25H27FN4O5S — CID 3806699

IUPACethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)C(Cc4ccccc4F)NC(C)=O)CC3)n2)on1
InChIInChI=1S/C25H27FN4O5S/c1-3-34-25(33)20-13-22(35-29-20)21-14-36-23(28-21)16-8-10-30(11-9-16)24(32)19(27-15(2)31)12-17-6-4-5-7-18(17)26/h4-7,13-14,16,19H,3,8-12H2,1-2H3,(H,27,31)
InChIKeyLPPQAMNNSZLSDL-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.57
Rot. Bonds8

About ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3806699) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID3806699
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Nameethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)C(Cc4ccccc4F)NC(C)=O)CC3)n2)on1
InChIInChI=1S/C25H27FN4O5S/c1-3-34-25(33)20-13-22(35-29-20)21-14-36-23(28-21)16-8-10-30(11-9-16)24(32)19(27-15(2)31)12-17-6-4-5-7-18(17)26/h4-7,13-14,16,19H,3,8-12H2,1-2H3,(H,27,31)
InChIKeyLPPQAMNNSZLSDL-UHFFFAOYSA-N
XLogP3.57
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}isoxazole-3-carboxylate
CID 2745325
Ethyl 5-{2-[4-(tert-butyl)phenyl]-1,3-thiazol-4-yl}isoxazole-3-carboxylate
CID 2745307
US11306078, Example 4.070
CID 141678013
US11306078, Example 1.031
CID 141749003
US11306078, Example 1.068
CID 141749005
2-[5-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963047
2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963376
2-[5-[(dimethylamino)methyl]-3-(4-fluorophenyl)-4-isoxazolyl]-N-propan-2-yl-4-thiazolecarboxamide
CID 11963377
2-[3-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963411
Ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
CID 11963412
2-[3-(4-fluorophenyl)-5-[(2-hydroxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963413
2-[3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963414

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3806699) is ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)C(Cc4ccccc4F)NC(C)=O)CC3)n2)on1.
What is the InChIKey of ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is LPPQAMNNSZLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-3-34-25(33)20-13-22(35-29-20)21-14-36-23(28-21)16-8-10-30(11-9-16)24(32)19(27-15(2)31)12-17-6-4-5-7-18(17)26/h4-7,13-14,16,19H,3,8-12H2,1-2H3,(H,27,31).
What are the key properties of ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-[2-acetamido-3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3806699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).