2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

C22H21FN4O4S — CID 171336652

IUPAC2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cc1
InChIInChI=1S/C22H21FN4O4S/c1-2-30-17-9-7-16(8-10-17)21-25-19(15-24)22(31-21)26-11-13-27(14-12-26)32(28,29)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3
InChIKeyPAGPPGFQKGZCQK-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 171336652) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID171336652
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cc1
InChIInChI=1S/C22H21FN4O4S/c1-2-30-17-9-7-16(8-10-17)21-25-19(15-24)22(31-21)26-11-13-27(14-12-26)32(28,29)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3
InChIKeyPAGPPGFQKGZCQK-UHFFFAOYSA-N
XLogP3.26
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336725
2-[2-(2-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336647
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 2003510

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 171336652) is 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is PAGPPGFQKGZCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-2-30-17-9-7-16(8-10-17)21-25-19(15-24)22(31-21)26-11-13-27(14-12-26)32(28,29)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).