2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C23H21ClN4O3 — CID 42587136

IUPAC2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-2-30-19-9-5-17(6-10-19)22(29)27-11-13-28(14-12-27)23-20(15-25)26-21(31-23)16-3-7-18(24)8-4-16/h3-10H,2,11-14H2,1H3
InChIKeyOPSHZOHPABVFPS-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 42587136) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID42587136
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-2-30-19-9-5-17(6-10-19)22(29)27-11-13-28(14-12-27)23-20(15-25)26-21(31-23)16-3-7-18(24)8-4-16/h3-10H,2,11-14H2,1H3
InChIKeyOPSHZOHPABVFPS-UHFFFAOYSA-N
XLogP4.23
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
2-(3-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587192
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
2-(4-chlorophenyl)-5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6462696
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 172898408
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 42587136) is 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is OPSHZOHPABVFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-2-30-19-9-5-17(6-10-19)22(29)27-11-13-28(14-12-27)23-20(15-25)26-21(31-23)16-3-7-18(24)8-4-16/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 436.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).