[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone

C14H22N4O2 — CID 129332032

IUPAC[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
SMILESC[C@@H]1OCC[C@H]1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C14H22N4O2/c1-10-11(3-8-20-10)14(19)18-7-6-17(2)12(9-18)13-15-4-5-16-13/h4-5,10-12H,3,6-9H2,1-2H3,(H,15,16)/t10-,11+,12-/m0/s1
InChIKeyKIOFUGJNPBBWOU-TUAOUCFPSA-N
MW278.36 g/mol
LogP0.65
Rot. Bonds2

About [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone

[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone (PubChem CID 129332032) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
PubChem CID129332032
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
SMILESC[C@@H]1OCC[C@H]1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C14H22N4O2/c1-10-11(3-8-20-10)14(19)18-7-6-17(2)12(9-18)13-15-4-5-16-13/h4-5,10-12H,3,6-9H2,1-2H3,(H,15,16)/t10-,11+,12-/m0/s1
InChIKeyKIOFUGJNPBBWOU-TUAOUCFPSA-N
XLogP0.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The IUPAC name of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone (CID 129332032) is [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone is C[C@@H]1OCC[C@H]1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The InChIKey is KIOFUGJNPBBWOU-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-11(3-8-20-10)14(19)18-7-6-17(2)12(9-18)13-15-4-5-16-13/h4-5,10-12H,3,6-9H2,1-2H3,(H,15,16)/t10-,11+,12-/m0/s1.
What are the key properties of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone has a molecular weight of 278.36 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone is sourced from PubChem (CID 129332032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).