1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone

C25H30N4O4S2 — CID 3866280

IUPAC1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone
SMILESCC(=NOCC(=O)N1CCC(c2nccn2CCS(=O)(=O)c2ccc(C)cc2)CC1)c1cccs1
InChIInChI=1S/C25H30N4O4S2/c1-19-5-7-22(8-6-19)35(31,32)17-15-29-14-11-26-25(29)21-9-12-28(13-10-21)24(30)18-33-27-20(2)23-4-3-16-34-23/h3-8,11,14,16,21H,9-10,12-13,15,17-18H2,1-2H3
InChIKeySBLSUHALXLFLGD-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.87
Rot. Bonds9

About 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone

1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone (PubChem CID 3866280) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone.

Molecular Properties

Compound Name1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone
PubChem CID3866280
Molecular FormulaC25H30N4O4S2
Molecular Weight514.67 g/mol
Exact Mass514.17
IUPAC Name1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone
SMILESCC(=NOCC(=O)N1CCC(c2nccn2CCS(=O)(=O)c2ccc(C)cc2)CC1)c1cccs1
InChIInChI=1S/C25H30N4O4S2/c1-19-5-7-22(8-6-19)35(31,32)17-15-29-14-11-26-25(29)21-9-12-28(13-10-21)24(30)18-33-27-20(2)23-4-3-16-34-23/h3-8,11,14,16,21H,9-10,12-13,15,17-18H2,1-2H3
InChIKeySBLSUHALXLFLGD-UHFFFAOYSA-N
XLogP3.87
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione
CID 3859504
3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3856480
1-(4-benzhydrylpiperazin-1-yl)-2-[(Z)-1-thiophen-2-ylethylideneamino]oxyethanone
CID 6381091
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72931119
1-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
CID 3600952
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 72854193
4-methyl-N-[2-oxo-2-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 3680928
1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90493104
1-thiophen-2-yl-5-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]pentane-1,5-dione
CID 3766215
3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90533828
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 74238119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone?
The IUPAC name of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone (CID 3866280) is 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone.
What is the SMILES notation for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone?
The canonical SMILES for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone is CC(=NOCC(=O)N1CCC(c2nccn2CCS(=O)(=O)c2ccc(C)cc2)CC1)c1cccs1.
What is the InChIKey of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone?
The InChIKey is SBLSUHALXLFLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-19-5-7-22(8-6-19)35(31,32)17-15-29-14-11-26-25(29)21-9-12-28(13-10-21)24(30)18-33-27-20(2)23-4-3-16-34-23/h3-8,11,14,16,21H,9-10,12-13,15,17-18H2,1-2H3.
What are the key properties of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone?
1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone has a molecular weight of 514.67 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone is sourced from PubChem (CID 3866280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).