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

C21H24ClN3O4S — CID 42919033

IUPAC3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1OC
InChIInChI=1S/C21H24ClN3O4S/c1-28-17-5-3-14(11-18(17)29-2)25-20(26)12-16(21(25)27)24-9-7-23(8-10-24)13-15-4-6-19(22)30-15/h3-6,11,16H,7-10,12-13H2,1-2H3
InChIKeyNNDKNWDCSBMBLK-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.87
Rot. Bonds6

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

3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 42919033) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID42919033
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1OC
InChIInChI=1S/C21H24ClN3O4S/c1-28-17-5-3-14(11-18(17)29-2)25-20(26)12-16(21(25)27)24-9-7-23(8-10-24)13-15-4-6-19(22)30-15/h3-6,11,16H,7-10,12-13H2,1-2H3
InChIKeyNNDKNWDCSBMBLK-UHFFFAOYSA-N
XLogP2.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438
(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 35903117
(3R)-1-(2,4-dimethoxyphenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 30671192
(3R)-1-(3-chlorophenyl)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1255850
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 3109148
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357816
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
(3S)-1-(4-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357851
1-[(3R)-1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 26617899

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 42919033) is 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1OC.
What is the InChIKey of 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is NNDKNWDCSBMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-28-17-5-3-14(11-18(17)29-2)25-20(26)12-16(21(25)27)24-9-7-23(8-10-24)13-15-4-6-19(22)30-15/h3-6,11,16H,7-10,12-13H2,1-2H3.
What are the key properties of 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42919033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).