ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C23H27FN4O4S — CID 55478442

IUPACethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CCc1nc(-c2ccc(F)cc2)no1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C23H27FN4O4S/c1-4-6-7-14-28(23-25-15(3)20(33-23)22(30)31-5-2)19(29)13-12-18-26-21(27-32-18)16-8-10-17(24)11-9-16/h8-11H,4-7,12-14H2,1-3H3
InChIKeyYCMJYZZFYNWFKC-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.97
Rot. Bonds11

About ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478442) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478442
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Nameethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CCc1nc(-c2ccc(F)cc2)no1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C23H27FN4O4S/c1-4-6-7-14-28(23-25-15(3)20(33-23)22(30)31-5-2)19(29)13-12-18-26-21(27-32-18)16-8-10-17(24)11-9-16/h8-11H,4-7,12-14H2,1-3H3
InChIKeyYCMJYZZFYNWFKC-UHFFFAOYSA-N
XLogP4.97
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566675
N-butyl-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330704
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758341
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37415048
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
N-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 15989742
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
N-(4-ethoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 20851568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478442) is ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)CCc1nc(-c2ccc(F)cc2)no1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YCMJYZZFYNWFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-4-6-7-14-28(23-25-15(3)20(33-23)22(30)31-5-2)19(29)13-12-18-26-21(27-32-18)16-8-10-17(24)11-9-16/h8-11H,4-7,12-14H2,1-3H3.
What are the key properties of ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).