ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate

C25H31FN4O8S2 — CID 18387686

IUPACethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C(C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C25H31FN4O8S2/c1-2-36-21(31)15-27-25(33)29-12-13-30(19(16-29)24(32)28-38-22-5-3-4-14-37-22)40(34,35)23-11-10-20(39-23)17-6-8-18(26)9-7-17/h6-11,19,22H,2-5,12-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyKAWHTKAXNYRSBC-UHFFFAOYSA-N
MW598.68 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate (PubChem CID 18387686) has the molecular formula C25H31FN4O8S2 and a molecular weight of 598.68 g/mol. Its IUPAC name is ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate
PubChem CID18387686
Molecular FormulaC25H31FN4O8S2
Molecular Weight598.68 g/mol
Exact Mass598.16
IUPAC Nameethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C(C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C25H31FN4O8S2/c1-2-36-21(31)15-27-25(33)29-12-13-30(19(16-29)24(32)28-38-22-5-3-4-14-37-22)40(34,35)23-11-10-20(39-23)17-6-8-18(26)9-7-17/h6-11,19,22H,2-5,12-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyKAWHTKAXNYRSBC-UHFFFAOYSA-N
XLogP2.08
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54549013
4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 18387790
(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54522637
[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate
CID 22901471
(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 22901472
4-methylsulfonyl-N-(oxan-2-yloxy)-1-(4-thiophen-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 18387553
1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-hydroxy-4-methylsulfonylpiperazine-2-carboxamide
CID 18387690
sodium;(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-hydroxy-4-methylsulfonylpiperazine-2-carboxamide;hydride
CID 173236124
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276686
(3R)-1-(4-methylbenzoyl)-N-[(2S)-oxan-2-yl]oxypiperidine-3-carboxamide
CID 52828959
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486
(E)-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate (CID 18387686) is ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C(C(=O)NOC2CCCCO2)C1.
What is the InChIKey of ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate?
The InChIKey is KAWHTKAXNYRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O8S2/c1-2-36-21(31)15-27-25(33)29-12-13-30(19(16-29)24(32)28-38-22-5-3-4-14-37-22)40(34,35)23-11-10-20(39-23)17-6-8-18(26)9-7-17/h6-11,19,22H,2-5,12-16H2,1H3,(H,27,33)(H,28,32).
What are the key properties of ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate has a molecular weight of 598.68 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 18387686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).