N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

C24H33BrN4O2 — CID 44589556

IUPACN-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C24H33BrN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
InChIKeyBNMHWYHZNPGNGP-NRFANRHFSA-N
MW489.46 g/mol
LogP4.88
Rot. Bonds10

About N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (PubChem CID 44589556) has the molecular formula C24H33BrN4O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
PubChem CID44589556
Molecular FormulaC24H33BrN4O2
Molecular Weight489.46 g/mol
Exact Mass488.18
IUPAC NameN-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C24H33BrN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1
InChIKeyBNMHWYHZNPGNGP-NRFANRHFSA-N
XLogP4.88
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (CID 44589556) is N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is BNMHWYHZNPGNGP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33BrN4O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 44589556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).