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

C23H22FN3O5 — CID 97361855

IUPAC3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C23H22FN3O5/c1-29-11-9-27(10-12-30-2)23(28)16-5-8-20-18(13-16)21(26-32-20)19-14-31-22(25-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQHLDLEUHQKNMLJ-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.02
Rot. Bonds9

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

3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361855) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361855
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C23H22FN3O5/c1-29-11-9-27(10-12-30-2)23(28)16-5-8-20-18(13-16)21(26-32-20)19-14-31-22(25-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQHLDLEUHQKNMLJ-UHFFFAOYSA-N
XLogP4.02
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide (CID 97361855) is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide is COCCN(CCOC)C(=O)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is QHLDLEUHQKNMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-29-11-9-27(10-12-30-2)23(28)16-5-8-20-18(13-16)21(26-32-20)19-14-31-22(25-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).