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

C16H20ClN3O2S — CID 35903117

IUPAC(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1C1CC1
InChIInChI=1S/C16H20ClN3O2S/c17-14-4-3-12(23-14)10-18-5-7-19(8-6-18)13-9-15(21)20(16(13)22)11-1-2-11/h3-4,11,13H,1-2,5-10H2/t13-/m1/s1
InChIKeyZBHYXISNHKRXTG-CYBMUJFWSA-N
MW353.88 g/mol
LogP1.81
Rot. Bonds4

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

(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione (PubChem CID 35903117) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
PubChem CID35903117
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1C1CC1
InChIInChI=1S/C16H20ClN3O2S/c17-14-4-3-12(23-14)10-18-5-7-19(8-6-18)13-9-15(21)20(16(13)22)11-1-2-11/h3-4,11,13H,1-2,5-10H2/t13-/m1/s1
InChIKeyZBHYXISNHKRXTG-CYBMUJFWSA-N
XLogP1.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 51.81
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

(3R)-1-cyclopropyl-3-[4-[(3R)-1-cyclopropyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 92765368
3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 42919033
1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
CID 125118001
3-[2-(5-chlorothiophen-2-yl)ethylamino]-1-cyclopropylpyrrolidine-2,5-dione
CID 106044348
2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
CID 24737025
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carbonitrile
CID 48940786
1-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923162
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 60954103
7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24734174

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione (CID 35903117) is (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(Cc3ccc(Cl)s3)CC2)C(=O)N1C1CC1.
What is the InChIKey of (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
The InChIKey is ZBHYXISNHKRXTG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c17-14-4-3-12(23-14)10-18-5-7-19(8-6-18)13-9-15(21)20(16(13)22)11-1-2-11/h3-4,11,13H,1-2,5-10H2/t13-/m1/s1.
What are the key properties of (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione?
(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione has a molecular weight of 353.88 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione is sourced from PubChem (CID 35903117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).