3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one

C28H35N3O2 — CID 160786252

IUPAC3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(C)c1
InChIInChI=1S/C28H35N3O2/c1-4-23(5-2)26(32)20-22-11-12-25(21(3)19-22)30-14-16-31(17-15-30)27(28-29-13-18-33-28)24-9-7-6-8-10-24/h6-13,18-19,23,27H,4-5,14-17,20H2,1-3H3
InChIKeySBFZZKQKEQINTP-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.44
Rot. Bonds9

About 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one

3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one (PubChem CID 160786252) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one
PubChem CID160786252
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(C)c1
InChIInChI=1S/C28H35N3O2/c1-4-23(5-2)26(32)20-22-11-12-25(21(3)19-22)30-14-16-31(17-15-30)27(28-29-13-18-33-28)24-9-7-6-8-10-24/h6-13,18-19,23,27H,4-5,14-17,20H2,1-3H3
InChIKeySBFZZKQKEQINTP-UHFFFAOYSA-N
XLogP5.44
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The IUPAC name of 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one (CID 160786252) is 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one.
What is the SMILES notation for 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The canonical SMILES for 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one is CCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(C)c1.
What is the InChIKey of 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
The InChIKey is SBFZZKQKEQINTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-4-23(5-2)26(32)20-22-11-12-25(21(3)19-22)30-14-16-31(17-15-30)27(28-29-13-18-33-28)24-9-7-6-8-10-24/h6-13,18-19,23,27H,4-5,14-17,20H2,1-3H3.
What are the key properties of 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one?
3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one has a molecular weight of 445.61 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one is sourced from PubChem (CID 160786252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).