1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one

C25H28ClN3O2 — CID 95782150

IUPAC1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ncc(-c2ccccc2Cl)o1
InChIInChI=1S/C25H28ClN3O2/c1-2-20-18-28(17-19-8-4-3-5-9-19)14-15-29(20)25(30)13-12-24-27-16-23(31-24)21-10-6-7-11-22(21)26/h3-11,16,20H,2,12-15,17-18H2,1H3/t20-/m1/s1
InChIKeyRDJBNNMAGAXSBV-HXUWFJFHSA-N
MW437.97 g/mol
LogP5.05
Rot. Bonds7

About 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one

1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 95782150) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID95782150
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ncc(-c2ccccc2Cl)o1
InChIInChI=1S/C25H28ClN3O2/c1-2-20-18-28(17-19-8-4-3-5-9-19)14-15-29(20)25(30)13-12-24-27-16-23(31-24)21-10-6-7-11-22(21)26/h3-11,16,20H,2,12-15,17-18H2,1H3/t20-/m1/s1
InChIKeyRDJBNNMAGAXSBV-HXUWFJFHSA-N
XLogP5.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119466551
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119466552
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119543119
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119434830
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488208
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]propanamide
CID 95628031
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[(1S,2R)-2-ethylcyclopropyl]propanamide
CID 95628030
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 16596687
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30889557
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 37211580
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 134011469

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 95782150) is 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one is CC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCc1ncc(-c2ccccc2Cl)o1.
What is the InChIKey of 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is RDJBNNMAGAXSBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-2-20-18-28(17-19-8-4-3-5-9-19)14-15-29(20)25(30)13-12-24-27-16-23(31-24)21-10-6-7-11-22(21)26/h3-11,16,20H,2,12-15,17-18H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 437.97 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 95782150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).