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

C21H18FN3O4 — CID 97361846

IUPAC3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C21H18FN3O4/c1-27-10-2-9-23-20(26)14-5-8-18-16(11-14)19(25-29-18)17-12-28-21(24-17)13-3-6-15(22)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,23,26)
InChIKeyZIXJZWNSDKDJOJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.06
Rot. Bonds7

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

3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361846) 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-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361846
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C21H18FN3O4/c1-27-10-2-9-23-20(26)14-5-8-18-16(11-14)19(25-29-18)17-12-28-21(24-17)13-3-6-15(22)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,23,26)
InChIKeyZIXJZWNSDKDJOJ-UHFFFAOYSA-N
XLogP4.06
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.06
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 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide (CID 97361846) is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide is COCCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is ZIXJZWNSDKDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-27-10-2-9-23-20(26)14-5-8-18-16(11-14)19(25-29-18)17-12-28-21(24-17)13-3-6-15(22)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,23,26).
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 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-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).