[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C20H25N3O4S — CID 8897600

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-15-18(16(2)27-21-15)13-28-14-20(25)26-12-19(24)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
InChIKeyWFIOLXALBPQGRO-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.42
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 8897600) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID8897600
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-15-18(16(2)27-21-15)13-28-14-20(25)26-12-19(24)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
InChIKeyWFIOLXALBPQGRO-UHFFFAOYSA-N
XLogP2.42
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 146086674
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362332
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9254485
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 138998017
(2-morpholin-4-yl-2-oxoethyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628593
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 122512171
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 71998190

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 8897600) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is WFIOLXALBPQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-18(16(2)27-21-15)13-28-14-20(25)26-12-19(24)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 403.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 8897600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).