1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide

C22H32N4O2S — CID 44589673

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccsc2)[nH]1
InChIInChI=1S/C22H32N4O2S/c1-16(27)6-4-3-5-7-19(25-22(28)17-8-11-26(2)12-9-17)21-23-14-20(24-21)18-10-13-29-15-18/h10,13-15,17,19H,3-9,11-12H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1
InChIKeyBNJUPIUAVKHJEN-IBGZPJMESA-N
MW416.59 g/mol
LogP4.18
Rot. Bonds10

About 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide

1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide (PubChem CID 44589673) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide
PubChem CID44589673
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccsc2)[nH]1
InChIInChI=1S/C22H32N4O2S/c1-16(27)6-4-3-5-7-19(25-22(28)17-8-11-26(2)12-9-17)21-23-14-20(24-21)18-10-13-29-15-18/h10,13-15,17,19H,3-9,11-12H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1
InChIKeyBNJUPIUAVKHJEN-IBGZPJMESA-N
XLogP4.18
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(S)-1-methyl-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589487
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-3-(piperidin-1-yl)propanamide
CID 44589523
3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)propanamide
CID 44589555
(S)-1-methyl-N-(7-oxo-1-(5-(pyridin-2-yl)-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589672
(S)-N-(1-(5-(benzo[b]thiophen-3-yl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589708
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)pyrrolidine-3-carboxamide
CID 44590159
US12331044, Example 6
CID 155925141
Ac-His-D-Phe-Arg-2Thi-NH2
CID 44369140

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide (CID 44589673) is 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccsc2)[nH]1.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide?
The InChIKey is BNJUPIUAVKHJEN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-16(27)6-4-3-5-7-19(25-22(28)17-8-11-26(2)12-9-17)21-23-14-20(24-21)18-10-13-29-15-18/h10,13-15,17,19H,3-9,11-12H2,1-2H3,(H,23,24)(H,25,28)/t19-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide?
1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-thiophen-3-yl-1H-imidazol-2-yl)octyl]piperidine-4-carboxamide is sourced from PubChem (CID 44589673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).