1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione

C14H17ClN2O2S — CID 64901467

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H17ClN2O2S/c1-2-10-14(19)17(7-9-5-6-11(15)20-9)12(8-3-4-8)13(18)16-10/h5-6,8,10,12H,2-4,7H2,1H3,(H,16,18)
InChIKeyICKHOFQICXXFNT-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.42
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione

1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione (PubChem CID 64901467) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione
PubChem CID64901467
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H17ClN2O2S/c1-2-10-14(19)17(7-9-5-6-11(15)20-9)12(8-3-4-8)13(18)16-10/h5-6,8,10,12H,2-4,7H2,1H3,(H,16,18)
InChIKeyICKHOFQICXXFNT-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64903182
6-cyclopropyl-3-ethyl-1-propylpiperazine-2,5-dione
CID 64901468
1-[(5-chlorothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64902675
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067652
1-[(E)-but-2-enyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione
CID 114013981
6-cyclopropyl-3-ethyl-1-hexylpiperazine-2,5-dione
CID 64902231
9-[(5-chlorothiophen-2-yl)methyl]-8-ethyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64885696
6-cyclopropyl-3-ethyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64903765
6-cyclopropyl-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethylpiperazine-2,5-dione
CID 116524712
6-cyclopropyl-3-ethyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperazine-2,5-dione
CID 114532475
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
CID 114508711
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 106045989

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione (CID 64901467) is 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione is CCC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione?
The InChIKey is ICKHOFQICXXFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-2-10-14(19)17(7-9-5-6-11(15)20-9)12(8-3-4-8)13(18)16-10/h5-6,8,10,12H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione?
1-[(5-chlorothiophen-2-yl)methyl]-6-cyclopropyl-3-ethylpiperazine-2,5-dione has a molecular weight of 312.82 g/mol, XLogP of 2.42, 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]-6-cyclopropyl-3-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64901467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).