[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone

C14H22N4O2S — CID 129327777

IUPAC[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone
SMILESCCN1CCN(C(=O)[C@@]2(O)CCSC2)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C14H22N4O2S/c1-2-17-6-7-18(9-11(17)12-15-4-5-16-12)13(19)14(20)3-8-21-10-14/h4-5,11,20H,2-3,6-10H2,1H3,(H,15,16)/t11-,14-/m1/s1
InChIKeyALZCHUCWIJUZEH-BXUZGUMPSA-N
MW310.42 g/mol
LogP0.48
Rot. Bonds3

About [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone

[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone (PubChem CID 129327777) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone
PubChem CID129327777
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone
SMILESCCN1CCN(C(=O)[C@@]2(O)CCSC2)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C14H22N4O2S/c1-2-17-6-7-18(9-11(17)12-15-4-5-16-12)13(19)14(20)3-8-21-10-14/h4-5,11,20H,2-3,6-10H2,1H3,(H,15,16)/t11-,14-/m1/s1
InChIKeyALZCHUCWIJUZEH-BXUZGUMPSA-N
XLogP0.48
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone?
The IUPAC name of [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone (CID 129327777) is [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone.
What is the SMILES notation for [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone?
The canonical SMILES for [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone is CCN1CCN(C(=O)[C@@]2(O)CCSC2)C[C@@H]1c1ncc[nH]1.
What is the InChIKey of [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone?
The InChIKey is ALZCHUCWIJUZEH-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-17-6-7-18(9-11(17)12-15-4-5-16-12)13(19)14(20)3-8-21-10-14/h4-5,11,20H,2-3,6-10H2,1H3,(H,15,16)/t11-,14-/m1/s1.
What are the key properties of [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone?
[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-[(3S)-3-hydroxythiolan-3-yl]methanone is sourced from PubChem (CID 129327777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).