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

C23H22N4O3 — CID 42587110

IUPAC5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-3-5-17(6-4-16)21-25-20(15-24)23(30-21)27-13-11-26(12-14-27)22(28)18-7-9-19(29-2)10-8-18/h3-10H,11-14H2,1-2H3
InChIKeyIYHMIKIPMUXVBP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.49
Rot. Bonds4

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

5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 42587110) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID42587110
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-3-5-17(6-4-16)21-25-20(15-24)23(30-21)27-13-11-26(12-14-27)22(28)18-7-9-19(29-2)10-8-18/h3-10H,11-14H2,1-2H3
InChIKeyIYHMIKIPMUXVBP-UHFFFAOYSA-N
XLogP3.49
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
2-(3-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587192
5-[4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 172898408
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 52904645
5-(4-benzoylpiperazin-1-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647281
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647290
(4-methoxyphenyl)-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762202
2-(4-methoxyphenyl)-5-(4-piperidin-1-ylsulfonylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 154811218
2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 86924526

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 42587110) is 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is IYHMIKIPMUXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-3-5-17(6-4-16)21-25-20(15-24)23(30-21)27-13-11-26(12-14-27)22(28)18-7-9-19(29-2)10-8-18/h3-10H,11-14H2,1-2H3.
What are the key properties of 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).