4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione

C32H36N4O3S — CID 125178672

IUPAC4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc5c4C(=O)N([C@@H](C)c4cccs4)C5=O)C3)CC2)c1C
InChIInChI=1S/C32H36N4O3S/c1-21-8-4-11-26(22(21)2)33-15-17-34(18-16-33)30(37)24-9-6-14-35(20-24)27-12-5-10-25-29(27)32(39)36(31(25)38)23(3)28-13-7-19-40-28/h4-5,7-8,10-13,19,23-24H,6,9,14-18,20H2,1-3H3/t23-,24+/m0/s1
InChIKeySMQAJGLSMLZBIE-BJKOFHAPSA-N
MW556.73 g/mol
LogP5.29
Rot. Bonds5

About 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione

4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione (PubChem CID 125178672) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
PubChem CID125178672
Molecular FormulaC32H36N4O3S
Molecular Weight556.73 g/mol
Exact Mass556.25
IUPAC Name4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc5c4C(=O)N([C@@H](C)c4cccs4)C5=O)C3)CC2)c1C
InChIInChI=1S/C32H36N4O3S/c1-21-8-4-11-26(22(21)2)33-15-17-34(18-16-33)30(37)24-9-6-14-35(20-24)27-12-5-10-25-29(27)32(39)36(31(25)38)23(3)28-13-7-19-40-28/h4-5,7-8,10-13,19,23-24H,6,9,14-18,20H2,1-3H3/t23-,24+/m0/s1
InChIKeySMQAJGLSMLZBIE-BJKOFHAPSA-N
XLogP5.29
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione with MolForge

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Related Compounds

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-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
(3R)-N-cyclohexyl-1-[1,3-dioxo-2-[(1R)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125156714
(3S)-N-benzyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 125173671
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42544642
N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
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
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45175074
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione?
The IUPAC name of 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) is 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc5c4C(=O)N([C@@H](C)c4cccs4)C5=O)C3)CC2)c1C.
What is the InChIKey of 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione?
The InChIKey is SMQAJGLSMLZBIE-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-21-8-4-11-26(22(21)2)33-15-17-34(18-16-33)30(37)24-9-6-14-35(20-24)27-12-5-10-25-29(27)32(39)36(31(25)38)23(3)28-13-7-19-40-28/h4-5,7-8,10-13,19,23-24H,6,9,14-18,20H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione?
4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione has a molecular weight of 556.73 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-thiophen-2-ylethyl]isoindole-1,3-dione is sourced from PubChem (CID 125178672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).