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

C25H20ClN5O3 — CID 172898408

IUPAC5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cc(-c5ccc(Cl)cc5)on4)CC3)o2)cc1
InChIInChI=1S/C25H20ClN5O3/c1-16-2-4-18(5-3-16)23-28-21(15-27)25(33-23)31-12-10-30(11-13-31)24(32)20-14-22(34-29-20)17-6-8-19(26)9-7-17/h2-9,14H,10-13H2,1H3
InChIKeyKNTWIWLLXYDMLX-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.79
Rot. Bonds4

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

5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 172898408) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID172898408
Molecular FormulaC25H20ClN5O3
Molecular Weight473.92 g/mol
Exact Mass473.13
IUPAC Name5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cc(-c5ccc(Cl)cc5)on4)CC3)o2)cc1
InChIInChI=1S/C25H20ClN5O3/c1-16-2-4-18(5-3-16)23-28-21(15-27)25(33-23)31-12-10-30(11-13-31)24(32)20-14-22(34-29-20)17-6-8-19(26)9-7-17/h2-9,14H,10-13H2,1H3
InChIKeyKNTWIWLLXYDMLX-UHFFFAOYSA-N
XLogP4.79
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 172898399
2-(4-chlorophenyl)-5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6462696
2-(furan-2-yl)-5-[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 112838886
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754562
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 15997087
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-morpholin-4-ylmethanone;ethane
CID 144928448
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562656

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 172898408) is 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cc(-c5ccc(Cl)cc5)on4)CC3)o2)cc1.
What is the InChIKey of 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is KNTWIWLLXYDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c1-16-2-4-18(5-3-16)23-28-21(15-27)25(33-23)31-12-10-30(11-13-31)24(32)20-14-22(34-29-20)17-6-8-19(26)9-7-17/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 473.92 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).