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

C22H38N4O2 — CID 44589709

IUPACN-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(C(C)(C)C)[nH]1
InChIInChI=1S/C22H38N4O2/c1-16(27)9-7-6-8-10-18(20-23-15-19(25-20)22(2,3)4)24-21(28)17-11-13-26(5)14-12-17/h15,17-18H,6-14H2,1-5H3,(H,23,25)(H,24,28)/t18-/m0/s1
InChIKeyNIHGQTGTIMXJHE-SFHVURJKSA-N
MW390.57 g/mol
LogP3.75
Rot. Bonds9

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

N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide (PubChem CID 44589709) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide
PubChem CID44589709
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC NameN-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(C(C)(C)C)[nH]1
InChIInChI=1S/C22H38N4O2/c1-16(27)9-7-6-8-10-18(20-23-15-19(25-20)22(2,3)4)24-21(28)17-11-13-26(5)14-12-17/h15,17-18H,6-14H2,1-5H3,(H,23,25)(H,24,28)/t18-/m0/s1
InChIKeyNIHGQTGTIMXJHE-SFHVURJKSA-N
XLogP3.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.75
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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Related Compounds

GT-2016
CID 9839975
N-[2-(1h-imidazol-4-yl)ethyl]-4-cyclohexylbutanamide
CID 10264751
1-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)heptan-1-one
CID 44406488
CID 122184250
CID 122184250
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide
CID 10253084
(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742643
(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742651
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[4-(1H-imidazol-5-yl)butyl]pyrrolidine-2-carboxamide
CID 44326370
8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide
CID 70715593
8-[2-(1H-Imidazol-4-YL)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 70725268
8-(N,N-dimethylglycyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755439

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide (CID 44589709) is N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(C(C)(C)C)[nH]1.
What is the InChIKey of N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is NIHGQTGTIMXJHE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-16(27)9-7-6-8-10-18(20-23-15-19(25-20)22(2,3)4)24-21(28)17-11-13-26(5)14-12-17/h15,17-18H,6-14H2,1-5H3,(H,23,25)(H,24,28)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 390.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 44589709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).