5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

C28H24FN3O5 — CID 23885444

IUPAC5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(CN(CCc2ccccc2)C(=O)c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C28H24FN3O5/c29-22-9-6-20(7-10-22)16-30-27(33)24-15-23(37-31-24)17-32(13-12-19-4-2-1-3-5-19)28(34)21-8-11-25-26(14-21)36-18-35-25/h1-11,14-15H,12-13,16-18H2,(H,30,33)
InChIKeyQYWGBDPBPNFIBO-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.36
Rot. Bonds9

About 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23885444) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID23885444
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(CN(CCc2ccccc2)C(=O)c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C28H24FN3O5/c29-22-9-6-20(7-10-22)16-30-27(33)24-15-23(37-31-24)17-32(13-12-19-4-2-1-3-5-19)28(34)21-8-11-25-26(14-21)36-18-35-25/h1-11,14-15H,12-13,16-18H2,(H,30,33)
InChIKeyQYWGBDPBPNFIBO-UHFFFAOYSA-N
XLogP4.36
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23820515
5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 45274081
N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23818982
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736850
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23965402
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23935975
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
5-[[butyl-(3,4-dimethoxybenzoyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23761441
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
5-[[benzoyl(butan-2-yl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23963752

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (CID 23885444) is 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(CN(CCc2ccccc2)C(=O)c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is QYWGBDPBPNFIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c29-22-9-6-20(7-10-22)16-30-27(33)24-15-23(37-31-24)17-32(13-12-19-4-2-1-3-5-19)28(34)21-8-11-25-26(14-21)36-18-35-25/h1-11,14-15H,12-13,16-18H2,(H,30,33).
What are the key properties of 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23885444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).