1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

C26H31N3O4 — CID 37279378

IUPAC1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCc3ncc(-c4ccc(C)cc4)o3)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-19-4-6-20(7-5-19)24-17-27-25(33-24)10-11-26(30)29-14-12-28(13-15-29)18-21-16-22(31-2)8-9-23(21)32-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyKMNXIURVRVRPAL-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.94
Rot. Bonds8

About 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 37279378) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID37279378
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCc3ncc(-c4ccc(C)cc4)o3)CC2)c1
InChIInChI=1S/C26H31N3O4/c1-19-4-6-20(7-5-19)24-17-27-25(33-24)10-11-26(30)29-14-12-28(13-15-29)18-21-16-22(31-2)8-9-23(21)32-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyKMNXIURVRVRPAL-UHFFFAOYSA-N
XLogP3.94
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (CID 37279378) is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is COc1ccc(OC)c(CN2CCN(C(=O)CCc3ncc(-c4ccc(C)cc4)o3)CC2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is KMNXIURVRVRPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-19-4-6-20(7-5-19)24-17-27-25(33-24)10-11-26(30)29-14-12-28(13-15-29)18-21-16-22(31-2)8-9-23(21)32-3/h4-9,16-17H,10-15,18H2,1-3H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 449.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 37279378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).