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

C22H21FN4O3 — CID 97361851

IUPACN-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H21FN4O3/c1-27(2)11-3-10-24-21(28)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,3,10-11H2,1-2H3,(H,24,28)
InChIKeyWDZQTQBMDRZTEW-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.97
Rot. Bonds7

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

N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (PubChem CID 97361851) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
PubChem CID97361851
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H21FN4O3/c1-27(2)11-3-10-24-21(28)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,3,10-11H2,1-2H3,(H,24,28)
InChIKeyWDZQTQBMDRZTEW-UHFFFAOYSA-N
XLogP3.97
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.97
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

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
3-(2-methyl-1,3-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97526234
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97526244

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (CID 97361851) is N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is CN(C)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The InChIKey is WDZQTQBMDRZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-27(2)11-3-10-24-21(28)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,3,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).