[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone

C22H22ClN3O3 — CID 72736871

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15-24-20(16-6-8-19(28-2)9-7-16)21(29-15)22(27)26-12-10-25(11-13-26)18-5-3-4-17(23)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyPDPNMKRJLNUUSX-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.27
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone (PubChem CID 72736871) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone
PubChem CID72736871
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15-24-20(16-6-8-19(28-2)9-7-16)21(29-15)22(27)26-12-10-25(11-13-26)18-5-3-4-17(23)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyPDPNMKRJLNUUSX-UHFFFAOYSA-N
XLogP4.27
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone (CID 72736871) is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone is COc1ccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone?
The InChIKey is PDPNMKRJLNUUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15-24-20(16-6-8-19(28-2)9-7-16)21(29-15)22(27)26-12-10-25(11-13-26)18-5-3-4-17(23)14-18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone has a molecular weight of 411.89 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 72736871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).