2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide

C22H20FN3O2S — CID 45171209

IUPAC2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CC(Cc2cccc(F)c2)=NO1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C22H20FN3O2S/c23-17-8-4-7-16(9-17)10-18-12-19(28-26-18)13-24-22(27)20-14-29-21(25-20)11-15-5-2-1-3-6-15/h1-9,14,19H,10-13H2,(H,24,27)
InChIKeyGPWPADBFZLZZDV-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.99
Rot. Bonds7

About 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 45171209) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID45171209
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CC(Cc2cccc(F)c2)=NO1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C22H20FN3O2S/c23-17-8-4-7-16(9-17)10-18-12-19(28-26-18)13-24-22(27)20-14-29-21(25-20)11-15-5-2-1-3-6-15/h1-9,14,19H,10-13H2,(H,24,27)
InChIKeyGPWPADBFZLZZDV-UHFFFAOYSA-N
XLogP3.99
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide (CID 45171209) is 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCC1CC(Cc2cccc(F)c2)=NO1)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GPWPADBFZLZZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-17-8-4-7-16(9-17)10-18-12-19(28-26-18)13-24-22(27)20-14-29-21(25-20)11-15-5-2-1-3-6-15/h1-9,14,19H,10-13H2,(H,24,27).
What are the key properties of 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45171209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).