5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

C27H23FN4O4 — CID 46266124

IUPAC5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)c1
InChIInChI=1S/C27H23FN4O4/c1-18-4-2-7-21(14-18)34-17-22-8-9-24(35-22)25-30-23(16-29)27(36-25)32-12-10-31(11-13-32)26(33)19-5-3-6-20(28)15-19/h2-9,14-15H,10-13,17H2,1H3
InChIKeyJQFNXCKOJVKQPV-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.80
Rot. Bonds6

About 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 46266124) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID46266124
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)c1
InChIInChI=1S/C27H23FN4O4/c1-18-4-2-7-21(14-18)34-17-22-8-9-24(35-22)25-30-23(16-29)27(36-25)32-12-10-31(11-13-32)26(33)19-5-3-6-20(28)15-19/h2-9,14-15H,10-13,17H2,1H3
InChIKeyJQFNXCKOJVKQPV-UHFFFAOYSA-N
XLogP4.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 46266124) is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)c1.
What is the InChIKey of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is JQFNXCKOJVKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-18-4-2-7-21(14-18)34-17-22-8-9-24(35-22)25-30-23(16-29)27(36-25)32-12-10-31(11-13-32)26(33)19-5-3-6-20(28)15-19/h2-9,14-15H,10-13,17H2,1H3.
What are the key properties of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 486.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46266124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).