2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione

C18H18ClN3O2S — CID 31011197

IUPAC2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-6H,7-12H2
InChIKeyJVTVJAMFCOISEP-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.77
Rot. Bonds4

About 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione

2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 31011197) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID31011197
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H18ClN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-6H,7-12H2
InChIKeyJVTVJAMFCOISEP-UHFFFAOYSA-N
XLogP2.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 17023423
1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 39998635
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51300575
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 19583337
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
1-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]benzimidazole
CID 18190414
5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 27841813
(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
CID 9171711
4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione
CID 18072803
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
CID 8787066
N-[(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 51624481

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione (CID 31011197) is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is JVTVJAMFCOISEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-16-6-5-13(25-16)11-20-7-9-21(10-8-20)12-22-17(23)14-3-1-2-4-15(14)18(22)24/h1-6H,7-12H2.
What are the key properties of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 375.88 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 31011197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).