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

C14H22N4O2 — CID 129335412

IUPAC[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCCCO2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H22N4O2/c1-17-7-8-18(10-11(17)13-15-5-6-16-13)14(19)12-4-2-3-9-20-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyPCQFPPIPIRRCTO-NWDGAFQWSA-N
MW278.36 g/mol
LogP0.79
Rot. Bonds2

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

[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone (PubChem CID 129335412) 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]-[(2R)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone
PubChem CID129335412
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCCCO2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H22N4O2/c1-17-7-8-18(10-11(17)13-15-5-6-16-13)14(19)12-4-2-3-9-20-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyPCQFPPIPIRRCTO-NWDGAFQWSA-N
XLogP0.79
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 ≤ 50.79
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]-[(2R)-oxan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone (CID 129335412) is [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone is CN1CCN(C(=O)[C@H]2CCCCO2)C[C@H]1c1ncc[nH]1.
What is the InChIKey of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone?
The InChIKey is PCQFPPIPIRRCTO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-17-7-8-18(10-11(17)13-15-5-6-16-13)14(19)12-4-2-3-9-20-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of [(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone?
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-[(2R)-oxan-2-yl]methanone has a molecular weight of 278.36 g/mol, XLogP of 0.79, 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]-[(2R)-oxan-2-yl]methanone is sourced from PubChem (CID 129335412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).