N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C30H25FN4O4 — CID 22510952

IUPACN-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C30H25FN4O4/c31-22-12-10-21(11-13-22)26-18-24(33-39-26)29(36)32-27-23-8-4-5-9-25(23)38-28(27)30(37)35-16-14-34(15-17-35)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,32,36)
InChIKeyVJQNKOYJIAFFLM-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.44
Rot. Bonds6

About N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 22510952) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID22510952
Molecular FormulaC30H25FN4O4
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC NameN-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C30H25FN4O4/c31-22-12-10-21(11-13-22)26-18-24(33-39-26)29(36)32-27-23-8-4-5-9-25(23)38-28(27)30(37)35-16-14-34(15-17-35)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,32,36)
InChIKeyVJQNKOYJIAFFLM-UHFFFAOYSA-N
XLogP5.44
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55448027
5-(4-methoxyphenyl)-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]-1,2-oxazole-3-carboxamide
CID 46271206
(4-benzylpiperazin-1-yl)-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 17252730
2-(4-fluorophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
CID 20925810
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323301
4-fluoro-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 7614430
2,6-difluoro-N-[2-(4-propylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925978
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
3-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925795
2,4-difluoro-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 7638212
N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-2-thiophen-2-ylacetamide
CID 20925721
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 22510952) is N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is O=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is VJQNKOYJIAFFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4/c31-22-12-10-21(11-13-22)26-18-24(33-39-26)29(36)32-27-23-8-4-5-9-25(23)38-28(27)30(37)35-16-14-34(15-17-35)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,32,36).
What are the key properties of N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 22510952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).