3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide

C21H18FN3O4 — CID 97446336

IUPAC3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
SMILESCOCCN(C)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C21H18FN3O4/c1-25(9-10-27-2)21(26)14-5-8-18-16(11-14)19(24-29-18)17-12-28-20(23-17)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyREIVYKNFDZEKJQ-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.01
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide

3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide (PubChem CID 97446336) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
PubChem CID97446336
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
SMILESCOCCN(C)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C21H18FN3O4/c1-25(9-10-27-2)21(26)14-5-8-18-16(11-14)19(24-29-18)17-12-28-20(23-17)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyREIVYKNFDZEKJQ-UHFFFAOYSA-N
XLogP4.01
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-isoxazolyl)ethyl]-2-(4-methoxybenzyl)-N-methyl-1,3-benzoxazole-6-carboxamide
CID 24790227
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196373
2-[4-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-5-methyl-1,3-benzoxazole
CID 122196375
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196377
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)-3-methoxyphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196378
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196379
3-[1-[3-[4-(1,3-Benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196381
3-[1-[4-[4-(1,3-Benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196382
3-[1-[3-[4-[2-(1,3-Benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196384
N,3,5-trimethyl-N-(1,2-oxazol-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 24790522
(1-Isoxazol-3-ylethyl){[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine
CID 16192044
1-(3-ethylisoxazol-5-yl)-N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine
CID 56917718

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide (CID 97446336) is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide is COCCN(C)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is REIVYKNFDZEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-25(9-10-27-2)21(26)14-5-8-18-16(11-14)19(24-29-18)17-12-28-20(23-17)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide?
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).