4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one

C13H18ClN3O2S — CID 31686628

IUPAC4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one
SMILESCCN(CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H18ClN3O2S/c1-2-16(7-10-3-4-11(14)20-10)9-13(19)17-6-5-15-12(18)8-17/h3-4H,2,5-9H2,1H3,(H,15,18)
InChIKeyUPGCQUQSEYKBAP-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.18
Rot. Bonds5

About 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one

4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one (PubChem CID 31686628) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one
PubChem CID31686628
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one
SMILESCCN(CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H18ClN3O2S/c1-2-16(7-10-3-4-11(14)20-10)9-13(19)17-6-5-15-12(18)8-17/h3-4H,2,5-9H2,1H3,(H,15,18)
InChIKeyUPGCQUQSEYKBAP-UHFFFAOYSA-N
XLogP1.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one (CID 31686628) is 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one is CCN(CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1.
What is the InChIKey of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one?
The InChIKey is UPGCQUQSEYKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-2-16(7-10-3-4-11(14)20-10)9-13(19)17-6-5-15-12(18)8-17/h3-4H,2,5-9H2,1H3,(H,15,18).
What are the key properties of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one?
4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one has a molecular weight of 315.83 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]acetyl]piperazin-2-one is sourced from PubChem (CID 31686628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).