1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

C25H28ClN3O2 — CID 55691412

IUPAC1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H28ClN3O2/c1-19(21-10-5-6-11-22(21)26)28-14-16-29(17-15-28)25(30)13-7-12-24-27-18-23(31-24)20-8-3-2-4-9-20/h2-6,8-11,18-19H,7,12-17H2,1H3
InChIKeyDICPUKBOFXEZRX-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.22
Rot. Bonds7

About 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (PubChem CID 55691412) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
PubChem CID55691412
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H28ClN3O2/c1-19(21-10-5-6-11-22(21)26)28-14-16-29(17-15-28)25(30)13-7-12-24-27-18-23(31-24)20-8-3-2-4-9-20/h2-6,8-11,18-19H,7,12-17H2,1H3
InChIKeyDICPUKBOFXEZRX-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 46579596
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 55690423
N-[1-(2-chlorophenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51310753
4-hydroxy-1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidine-4-carboxylic acid
CID 119251502
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 39718387
2-[1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178434
1-(7-methyl-3-oxa-7,10-diazaspiro[5.6]dodecan-10-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 138016287
1-(2-methylpiperazin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 119470188
N-(3-methoxypropyl)-2-[4-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55685915
1-(2,3-dimethylpiperazin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 120572312
1-[3-(hydroxymethyl)piperidin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 110890206
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55686824

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (CID 55691412) is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is CC(c1ccccc1Cl)N1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The InChIKey is DICPUKBOFXEZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-19(21-10-5-6-11-22(21)26)28-14-16-29(17-15-28)25(30)13-7-12-24-27-18-23(31-24)20-8-3-2-4-9-20/h2-6,8-11,18-19H,7,12-17H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one has a molecular weight of 437.97 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 55691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).