N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide

C20H26F3N5O5S2 — CID 87903217

IUPACN-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide
SMILESCc1cccc(S(=O)(=O)N2CCC([N+](N)([O-])CCN3C(C#N)CSC3OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H26F3N5O5S2/c1-14-3-2-4-17(11-14)35(31,32)26-7-5-16(6-8-26)28(25,30)10-9-27-15(12-24)13-34-19(27)33-18(29)20(21,22)23/h2-4,11,15-16,19H,5-10,13,25H2,1H3
InChIKeyLNXIXVJFMRSZBK-UHFFFAOYSA-N
MW537.59 g/mol
LogP1.67
Rot. Bonds7

About N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide

N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide (PubChem CID 87903217) has the molecular formula C20H26F3N5O5S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide.

Molecular Properties

Compound NameN-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide
PubChem CID87903217
Molecular FormulaC20H26F3N5O5S2
Molecular Weight537.59 g/mol
Exact Mass537.13
IUPAC NameN-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide
SMILESCc1cccc(S(=O)(=O)N2CCC([N+](N)([O-])CCN3C(C#N)CSC3OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H26F3N5O5S2/c1-14-3-2-4-17(11-14)35(31,32)26-7-5-16(6-8-26)28(25,30)10-9-27-15(12-24)13-34-19(27)33-18(29)20(21,22)23/h2-4,11,15-16,19H,5-10,13,25H2,1H3
InChIKeyLNXIXVJFMRSZBK-UHFFFAOYSA-N
XLogP1.67
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide with MolForge

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Related Compounds

ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 46883046
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
1-(3-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714337
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide?
The IUPAC name of N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide (CID 87903217) is N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide.
What is the SMILES notation for N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide?
The canonical SMILES for N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide is Cc1cccc(S(=O)(=O)N2CCC([N+](N)([O-])CCN3C(C#N)CSC3OC(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide?
The InChIKey is LNXIXVJFMRSZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O5S2/c1-14-3-2-4-17(11-14)35(31,32)26-7-5-16(6-8-26)28(25,30)10-9-27-15(12-24)13-34-19(27)33-18(29)20(21,22)23/h2-4,11,15-16,19H,5-10,13,25H2,1H3.
What are the key properties of N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide?
N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide has a molecular weight of 537.59 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[2-[4-cyano-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylphenyl)sulfonylpiperidin-4-amine oxide is sourced from PubChem (CID 87903217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).