1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

C21H20FN3O3S2 — CID 86873492

IUPAC1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1cc(-c2cccs2)on1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H20FN3O3S2/c22-17-5-2-1-4-16(17)21(27)25-9-7-24(8-10-25)20(26)14-29-13-15-12-18(28-23-15)19-6-3-11-30-19/h1-6,11-12H,7-10,13-14H2
InChIKeyMRFAGTUFXRZCIY-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone

1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (PubChem CID 86873492) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
PubChem CID86873492
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1cc(-c2cccs2)on1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H20FN3O3S2/c22-17-5-2-1-4-16(17)21(27)25-9-7-24(8-10-25)20(26)14-29-13-15-12-18(28-23-15)19-6-3-11-30-19/h1-6,11-12H,7-10,13-14H2
InChIKeyMRFAGTUFXRZCIY-UHFFFAOYSA-N
XLogP3.76
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86873498
1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 86905128
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
phenyl-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 8597017
(2-fluorophenyl)-[4-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 86883382
N-pyridin-4-yl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 49016833
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-N-(2H-triazol-4-ylmethyl)acetamide
CID 75494573
N-[4-(2-methylsulfanylethyl)phenyl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 86885155
1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)acetyl]piperidine-4-carboxamide
CID 16879586
2-[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 119914930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone (CID 86873492) is 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is O=C(CSCc1cc(-c2cccs2)on1)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
The InChIKey is MRFAGTUFXRZCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c22-17-5-2-1-4-16(17)21(27)25-9-7-24(8-10-25)20(26)14-29-13-15-12-18(28-23-15)19-6-3-11-30-19/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone?
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone has a molecular weight of 445.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 86873492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).