[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone

C16H16Br2N2O4 — CID 1010202

IUPAC[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(Br)o2)[C@@H](C)CN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C16H16Br2N2O4/c1-9-7-20(16(22)12-4-6-14(18)24-12)10(2)8-19(9)15(21)11-3-5-13(17)23-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZDQKEURVWLLYRX-UWVGGRQHSA-N
MW460.12 g/mol
LogP3.77
Rot. Bonds2

About [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone

[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 1010202) has the molecular formula C16H16Br2N2O4 and a molecular weight of 460.12 g/mol. Its IUPAC name is [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
PubChem CID1010202
Molecular FormulaC16H16Br2N2O4
Molecular Weight460.12 g/mol
Exact Mass457.95
IUPAC Name[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(Br)o2)[C@@H](C)CN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C16H16Br2N2O4/c1-9-7-20(16(22)12-4-6-14(18)24-12)10(2)8-19(9)15(21)11-3-5-13(17)23-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZDQKEURVWLLYRX-UWVGGRQHSA-N
XLogP3.77
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.12
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromofuran-2-yl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 115643711
[4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 112811867
(5-bromofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662274
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741803
4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-2-one
CID 63079543
(5-bromofuran-2-yl)-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164470
(5-bromofuran-2-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273238
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
(5-bromofuran-2-yl)-[3-(chloromethyl)azetidin-1-yl]methanone
CID 130531342

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone (CID 1010202) is [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone is C[C@H]1CN(C(=O)c2ccc(Br)o2)[C@@H](C)CN1C(=O)c1ccc(Br)o1.
What is the InChIKey of [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is ZDQKEURVWLLYRX-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H16Br2N2O4/c1-9-7-20(16(22)12-4-6-14(18)24-12)10(2)8-19(9)15(21)11-3-5-13(17)23-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone?
[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 460.12 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 1010202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).