3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione

C13H13ClN4O2S — CID 22297991

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
SMILESO=C1NC(Cc2ccc(Cl)s2)C(=O)NC1Cc1cnc[nH]1
InChIInChI=1S/C13H13ClN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19)
InChIKeyWKWWKLBJEKGWCR-UHFFFAOYSA-N
MW324.79 g/mol
LogP0.89
Rot. Bonds4

About 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione

3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione (PubChem CID 22297991) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
PubChem CID22297991
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
SMILESO=C1NC(Cc2ccc(Cl)s2)C(=O)NC1Cc1cnc[nH]1
InChIInChI=1S/C13H13ClN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19)
InChIKeyWKWWKLBJEKGWCR-UHFFFAOYSA-N
XLogP0.89
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
5-[(5-chlorothiophen-2-yl)methyl]-1H-imidazole
CID 20711771
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
(5R)-3-(4-chlorophenyl)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120611
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852340
(5R)-3-cyclohexyl-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120613
(5S)-5-(1H-imidazol-5-ylmethyl)-3-thiophen-3-ylimidazolidine-2,4-dione
CID 102323017

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione (CID 22297991) is 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione is O=C1NC(Cc2ccc(Cl)s2)C(=O)NC1Cc1cnc[nH]1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
The InChIKey is WKWWKLBJEKGWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione?
3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione has a molecular weight of 324.79 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 22297991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).