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

C24H26ClN3O2 — CID 39718387

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c25-21-9-4-6-19(16-21)18-27-12-14-28(15-13-27)24(29)11-5-10-23-26-17-22(30-23)20-7-2-1-3-8-20/h1-4,6-9,16-17H,5,10-15,18H2
InChIKeyBNFUYOBOBWXAAV-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.66
Rot. Bonds7

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

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (PubChem CID 39718387) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
PubChem CID39718387
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c25-21-9-4-6-19(16-21)18-27-12-14-28(15-13-27)24(29)11-5-10-23-26-17-22(30-23)20-7-2-1-3-8-20/h1-4,6-9,16-17H,5,10-15,18H2
InChIKeyBNFUYOBOBWXAAV-UHFFFAOYSA-N
XLogP4.66
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55686824
4-hydroxy-1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidine-4-carboxylic acid
CID 119251502
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55691412
2-[1-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178434
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
N-(3-methoxypropyl)-2-[4-[4-(5-phenyl-1,3-oxazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55685915
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-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 86848942
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55821651
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 24659262

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (CID 39718387) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is O=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The InChIKey is BNFUYOBOBWXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-21-9-4-6-19(16-21)18-27-12-14-28(15-13-27)24(29)11-5-10-23-26-17-22(30-23)20-7-2-1-3-8-20/h1-4,6-9,16-17H,5,10-15,18H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one has a molecular weight of 423.94 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 39718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).