(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone

C16H23BrN2O3 — CID 100699558

IUPAC(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(Br)oc1C(=O)N1CCN(C2CCOCC2)C[C@@H]1C
InChIInChI=1S/C16H23BrN2O3/c1-11-9-14(17)22-15(11)16(20)19-6-5-18(10-12(19)2)13-3-7-21-8-4-13/h9,12-13H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyUPGOWDGHSZFDQK-LBPRGKRZSA-N
MW371.28 g/mol
LogP2.68
Rot. Bonds2

About (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone

(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 100699558) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone
PubChem CID100699558
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(Br)oc1C(=O)N1CCN(C2CCOCC2)C[C@@H]1C
InChIInChI=1S/C16H23BrN2O3/c1-11-9-14(17)22-15(11)16(20)19-6-5-18(10-12(19)2)13-3-7-21-8-4-13/h9,12-13H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyUPGOWDGHSZFDQK-LBPRGKRZSA-N
XLogP2.68
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone (CID 100699558) is (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone is Cc1cc(Br)oc1C(=O)N1CCN(C2CCOCC2)C[C@@H]1C.
What is the InChIKey of (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is UPGOWDGHSZFDQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-11-9-14(17)22-15(11)16(20)19-6-5-18(10-12(19)2)13-3-7-21-8-4-13/h9,12-13H,3-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone?
(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 371.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 100699558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).