N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide

C23H28N6O2 — CID 124991257

IUPACN-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide
SMILESCc1ccc(-c2[nH]ncc2C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)cc1
InChIInChI=1S/C23H28N6O2/c1-17-4-6-19(7-5-17)22-20(14-26-27-22)23(31)29-10-2-3-18(15-29)13-21(30)25-9-12-28-11-8-24-16-28/h4-8,11,14,16,18H,2-3,9-10,12-13,15H2,1H3,(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyPHWMKWNYKDTMOL-SFHVURJKSA-N
MW420.52 g/mol
LogP2.64
Rot. Bonds7

About N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide

N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide (PubChem CID 124991257) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide
PubChem CID124991257
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide
SMILESCc1ccc(-c2[nH]ncc2C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)cc1
InChIInChI=1S/C23H28N6O2/c1-17-4-6-19(7-5-17)22-20(14-26-27-22)23(31)29-10-2-3-18(15-29)13-21(30)25-9-12-28-11-8-24-16-28/h4-8,11,14,16,18H,2-3,9-10,12-13,15H2,1H3,(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyPHWMKWNYKDTMOL-SFHVURJKSA-N
XLogP2.64
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-imidazol-1-ylethyl)-2-[(3R)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide
CID 124991256
N-(2-imidazol-1-ylethyl)-2-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 110085755
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide
CID 125018233
2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide
CID 124987221
[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
CID 119395429
N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
3-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124689327
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119378470
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95584023
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489278
4-imidazol-1-yl-1-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]butan-1-one
CID 110106597

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide (CID 124991257) is N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide is Cc1ccc(-c2[nH]ncc2C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)cc1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide?
The InChIKey is PHWMKWNYKDTMOL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-4-6-19(7-5-17)22-20(14-26-27-22)23(31)29-10-2-3-18(15-29)13-21(30)25-9-12-28-11-8-24-16-28/h4-8,11,14,16,18H,2-3,9-10,12-13,15H2,1H3,(H,25,30)(H,26,27)/t18-/m0/s1.
What are the key properties of N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide?
N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide has a molecular weight of 420.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2-[(3S)-1-[5-(4-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 124991257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).