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

C13H14N4O2S — CID 638681

IUPAC(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2cccs2)C(=O)N[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C13H14N4O2S/c18-12-10(4-8-6-14-7-15-8)16-13(19)11(17-12)5-9-2-1-3-20-9/h1-3,6-7,10-11H,4-5H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11+/m0/s1
InChIKeyWOXUAUJIGWCZTD-WDEREUQCSA-N
MW290.35 g/mol
LogP0.24
Rot. Bonds4

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

(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione (PubChem CID 638681) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
PubChem CID638681
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2cccs2)C(=O)N[C@H]1Cc1cnc[nH]1
InChIInChI=1S/C13H14N4O2S/c18-12-10(4-8-6-14-7-15-8)16-13(19)11(17-12)5-9-2-1-3-20-9/h1-3,6-7,10-11H,4-5H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11+/m0/s1
InChIKeyWOXUAUJIGWCZTD-WDEREUQCSA-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

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

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Related Compounds

N-[2-(1H-imidazol-4-yl)ethyl]-2-thiophenecarboxamide
CID 6457652
N1-[3-(1H-Imidazol-4-yl)propyl]-N2-[3-(thiophen-2-yl)butanoyl] guanidine
CID 25149708
Ac-His-D-Phe-Arg-2Thi-NH2
CID 44369140
Ac-Lys-Arg-His-Arg-DL-2Thi-Val-Leu-Arg-OH
CID 134151117
N-[2-(1H-imidazol-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
CID 4053681
hydrocinnamoyl-His-2Thi-NH2
CID 11604582
4-[(5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]thiomorpholine
CID 45226288
1-(3,4,6,7-Tetrahydroimidazo[4,5-c]pyridin-5-yl)-2-thiophen-2-ylethanone
CID 53145215
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-thienylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56894572
2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methyl-2-thienyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70710163
N-(2-(thiophen-2-yl)ethyl)-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-5-carboxamide
CID 91628347
N-(2-{[2-(1H-imidazol-4-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide
CID 50982992

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione (CID 638681) is (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione is O=C1N[C@H](Cc2cccs2)C(=O)N[C@H]1Cc1cnc[nH]1.
What is the InChIKey of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is WOXUAUJIGWCZTD-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12-10(4-8-6-14-7-15-8)16-13(19)11(17-12)5-9-2-1-3-20-9/h1-3,6-7,10-11H,4-5H2,(H,14,15)(H,16,19)(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
(3S,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-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,6R)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 638681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).