1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

C14H19ClN2O2S — CID 64903182

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H19ClN2O2S/c1-4-10-14(19)17(7-9-5-6-11(15)20-9)12(8(2)3)13(18)16-10/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)
InChIKeyLIQZHBGAHGOKCG-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.66
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64903182) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64903182
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H19ClN2O2S/c1-4-10-14(19)17(7-9-5-6-11(15)20-9)12(8(2)3)13(18)16-10/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)
InChIKeyLIQZHBGAHGOKCG-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione
CID 64901467
1-[(5-chlorothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64902675
1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64902797
1-[(5-methylthiophen-2-yl)methyl]-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 64968489
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
3-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106376935
3-ethyl-1-(2-methyl-3-methylsulfanylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64972041
3-ethyl-6-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64901074
3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106409230
3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963679
1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64962900
1-[(4-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-ethylpiperazine-2,5-dione
CID 64902609

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (CID 64903182) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is CCC1NC(=O)C(C(C)C)N(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is LIQZHBGAHGOKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-4-10-14(19)17(7-9-5-6-11(15)20-9)12(8(2)3)13(18)16-10/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 314.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64903182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).