(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione

C13H14N4O2S — CID 15282255

IUPAC(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccsc1
InChIInChI=1S/C13H14N4O2S/c18-12-10(3-8-1-2-20-6-8)16-13(19)11(17-12)4-9-5-14-7-15-9/h1-2,5-7,10-11H,3-4H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyUIQLPUVMFNEDDF-QWRGUYRKSA-N
MW290.35 g/mol
LogP0.24
Rot. Bonds4

About (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione

(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione (PubChem CID 15282255) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
PubChem CID15282255
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccsc1
InChIInChI=1S/C13H14N4O2S/c18-12-10(3-8-1-2-20-6-8)16-13(19)11(17-12)4-9-5-14-7-15-9/h1-2,5-7,10-11H,3-4H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyUIQLPUVMFNEDDF-QWRGUYRKSA-N
XLogP0.24
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione (CID 15282255) is (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione is O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccsc1.
What is the InChIKey of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is UIQLPUVMFNEDDF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12-10(3-8-1-2-20-6-8)16-13(19)11(17-12)4-9-5-14-7-15-9/h1-2,5-7,10-11H,3-4H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione?
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 290.35 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 15282255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).