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

C24H25FN4O3 — CID 97361853

IUPACN-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C24H25FN4O3/c1-3-29(4-2)13-5-12-26-23(30)17-8-11-21-19(14-17)22(28-32-21)20-15-31-24(27-20)16-6-9-18(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,30)
InChIKeyMMPDBTZZXKQQNY-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.75
Rot. Bonds9

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

N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (PubChem CID 97361853) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
PubChem CID97361853
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C24H25FN4O3/c1-3-29(4-2)13-5-12-26-23(30)17-8-11-21-19(14-17)22(28-32-21)20-15-31-24(27-20)16-6-9-18(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,30)
InChIKeyMMPDBTZZXKQQNY-UHFFFAOYSA-N
XLogP4.75
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.75
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-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide (CID 97361853) is N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is CCN(CC)CCCNC(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The InChIKey is MMPDBTZZXKQQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-3-29(4-2)13-5-12-26-23(30)17-8-11-21-19(14-17)22(28-32-21)20-15-31-24(27-20)16-6-9-18(25)10-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide?
N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).