1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one

C17H28N4O2 — CID 129334404

IUPAC1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CCCCO2)C[C@H]1c1nccn1C
InChIInChI=1S/C17H28N4O2/c1-19-10-11-21(13-15(19)17-18-8-9-20(17)2)16(22)7-6-14-5-3-4-12-23-14/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyNPDDUBVJMAATFS-GJZGRUSLSA-N
MW320.44 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one

1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one (PubChem CID 129334404) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
PubChem CID129334404
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CCCCO2)C[C@H]1c1nccn1C
InChIInChI=1S/C17H28N4O2/c1-19-10-11-21(13-15(19)17-18-8-9-20(17)2)16(22)7-6-14-5-3-4-12-23-14/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyNPDDUBVJMAATFS-GJZGRUSLSA-N
XLogP1.58
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
2-(2-ethylimidazol-1-yl)-1-[(2R)-2-(3-methoxypropyl)piperidin-1-yl]ethanone
CID 97135370
N,N-diethyl-3-[(2R,5S)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-2-yl]propanamide
CID 60160422
8-(2-Methylimidazol-1-yl)-1-morpholin-4-yloctan-1-one
CID 54284163
octyl 2-(2-(3-(4-(dimethylamino)piperidin-1-yl)-3-oxopropyl)-1H-imidazol-1-yl)acetate
CID 117984805
Octyl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
CID 122582273
Heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
CID 134427995
Octan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
CID 134427996
1-(4-Morpholin-4-ylpiperidin-1-yl)-3-[1-(2-pentoxyethyl)imidazol-2-yl]propan-1-one
CID 134434292
Octan-3-yl 9-[(9-octan-3-yloxy-9-oxononyl)-[3-[(9-octan-3-yloxy-9-oxononyl)-[(1-propan-2-ylimidazol-2-yl)methyl]amino]propyl]amino]nonanoate
CID 176870442
1-[4-[2-(2-Methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(oxan-2-yl)ethanone
CID 46981614
2-(1-Acetylpiperidin-2-yl)-1-(3-imidazol-1-ylpiperidin-1-yl)ethanone
CID 53588810

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one (CID 129334404) is 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one is CN1CCN(C(=O)CC[C@@H]2CCCCO2)C[C@H]1c1nccn1C.
What is the InChIKey of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one?
The InChIKey is NPDDUBVJMAATFS-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-19-10-11-21(13-15(19)17-18-8-9-20(17)2)16(22)7-6-14-5-3-4-12-23-14/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one?
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one is sourced from PubChem (CID 129334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).