4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

C26H30N4O4S — CID 45169785

IUPAC4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)CC2)CC1
InChIInChI=1S/C26H30N4O4S/c1-17(22-7-4-16-35-22)30-25(33)20-5-3-6-21(23(20)26(30)34)28-10-8-19(9-11-28)24(32)29-14-12-27(13-15-29)18(2)31/h3-7,16-17,19H,8-15H2,1-2H3
InChIKeyFZRJMTRTHKLIRA-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.01
Rot. Bonds4

About 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 45169785) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
PubChem CID45169785
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESCC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)CC2)CC1
InChIInChI=1S/C26H30N4O4S/c1-17(22-7-4-16-35-22)30-25(33)20-5-3-6-21(23(20)26(30)34)28-10-8-19(9-11-28)24(32)29-14-12-27(13-15-29)18(2)31/h3-7,16-17,19H,8-15H2,1-2H3
InChIKeyFZRJMTRTHKLIRA-UHFFFAOYSA-N
XLogP3.01
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
CID 125178672
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 98296819
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125156714
N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42544642
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
CID 45244172
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 125169409

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (CID 45169785) is 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is CC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)CC2)CC1.
What is the InChIKey of 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
The InChIKey is FZRJMTRTHKLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17(22-7-4-16-35-22)30-25(33)20-5-3-6-21(23(20)26(30)34)28-10-8-19(9-11-28)24(32)29-14-12-27(13-15-29)18(2)31/h3-7,16-17,19H,8-15H2,1-2H3.
What are the key properties of 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 494.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 45169785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).