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

C22H20FN3O4 — CID 97361847

IUPACN-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H20FN3O4/c1-2-28-11-3-10-24-21(27)15-6-9-19-17(12-15)20(26-30-19)18-13-29-22(25-18)14-4-7-16(23)8-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,27)
InChIKeyLJLNPBIKRKUFDS-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.45
Rot. Bonds8

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

N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (PubChem CID 97361847) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
PubChem CID97361847
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H20FN3O4/c1-2-28-11-3-10-24-21(27)15-6-9-19-17(12-15)20(26-30-19)18-13-29-22(25-18)14-4-7-16(23)8-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,27)
InChIKeyLJLNPBIKRKUFDS-UHFFFAOYSA-N
XLogP4.45
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxybenzyl)-N-[(3-ethyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24792069
2-(3,4-dimethoxybenzyl)-N-[(3-methyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24793230
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-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196379
3-[1-[4-[4-(1,3-Benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196382
(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
N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97407378
N-(2-methoxyethyl)-N-methyl-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97446393
3-(2-ethyl-1,3-oxazol-4-yl)-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
CID 97446405

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (CID 97361847) is N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is CCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The InChIKey is LJLNPBIKRKUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-2-28-11-3-10-24-21(27)15-6-9-19-17(12-15)20(26-30-19)18-13-29-22(25-18)14-4-7-16(23)8-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,27).
What are the key properties of N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).