(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

C24H30FN3O6S2 — CID 54549013

IUPAC(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C24H30FN3O6S2/c1-2-5-21(29)27-13-14-28(19(16-27)24(30)26-34-22-6-3-4-15-33-22)36(31,32)23-12-11-20(35-23)17-7-9-18(25)10-8-17/h7-12,19,22H,2-6,13-16H2,1H3,(H,26,30)/t19-,22?/m1/s1
InChIKeyZIPCFDQHCKALGE-LCQOSCCDSA-N
MW539.65 g/mol
LogP3.13
Rot. Bonds8

About (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 54549013) has the molecular formula C24H30FN3O6S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
PubChem CID54549013
Molecular FormulaC24H30FN3O6S2
Molecular Weight539.65 g/mol
Exact Mass539.16
IUPAC Name(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C24H30FN3O6S2/c1-2-5-21(29)27-13-14-28(19(16-27)24(30)26-34-22-6-3-4-15-33-22)36(31,32)23-12-11-20(35-23)17-7-9-18(25)10-8-17/h7-12,19,22H,2-6,13-16H2,1H3,(H,26,30)/t19-,22?/m1/s1
InChIKeyZIPCFDQHCKALGE-LCQOSCCDSA-N
XLogP3.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate
CID 18387686
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
(E)-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486

Frequently Asked Questions

What is the IUPAC name of (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 54549013) is (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is CCCC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1.
What is the InChIKey of (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is ZIPCFDQHCKALGE-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H30FN3O6S2/c1-2-5-21(29)27-13-14-28(19(16-27)24(30)26-34-22-6-3-4-15-33-22)36(31,32)23-12-11-20(35-23)17-7-9-18(25)10-8-17/h7-12,19,22H,2-6,13-16H2,1H3,(H,26,30)/t19-,22?/m1/s1.
What are the key properties of (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 54549013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).