2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone

C22H22FN3O3S — CID 86877693

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H22FN3O3S/c1-14-17(15(2)29-24-14)13-21(27)25-9-11-26(12-10-25)22(28)20-8-7-19(30-20)16-5-3-4-6-18(16)23/h3-8H,9-13H2,1-2H3
InChIKeyBJDFZBIANZWHLN-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.69
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 86877693) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID86877693
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H22FN3O3S/c1-14-17(15(2)29-24-14)13-21(27)25-9-11-26(12-10-25)22(28)20-8-7-19(30-20)16-5-3-4-6-18(16)23/h3-8H,9-13H2,1-2H3
InChIKeyBJDFZBIANZWHLN-UHFFFAOYSA-N
XLogP3.69
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 86877505
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-phenoxybenzoyl)piperazin-1-yl]ethanone
CID 86877703
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluoro-4-morpholin-4-ylbenzoyl)piperazin-1-yl]ethanone
CID 86896371
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137342070
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
2-benzyl-6-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carbonyl]pyridazin-3-one
CID 86877419
N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55830153
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone (CID 86877693) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is BJDFZBIANZWHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-14-17(15(2)29-24-14)13-21(27)25-9-11-26(12-10-25)22(28)20-8-7-19(30-20)16-5-3-4-6-18(16)23/h3-8H,9-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 427.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86877693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).