3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C31H32Cl2N4O2S — CID 176674726

IUPAC3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CCN(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)CC4)cc3C2S)C(=O)N1
InChIInChI=1S/C31H32Cl2N4O2S/c32-24-7-3-21(4-8-24)29(22-5-9-25(33)10-6-22)36-15-13-35(14-16-36)18-20-1-2-23-19-37(31(40)26(23)17-20)27-11-12-28(38)34-30(27)39/h1-10,17,27,29,31,40H,11-16,18-19H2,(H,34,38,39)
InChIKeyLEXUZXRIORSTJN-UHFFFAOYSA-N
MW595.60 g/mol
LogP5.45
Rot. Bonds6

About 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674726) has the molecular formula C31H32Cl2N4O2S and a molecular weight of 595.60 g/mol. Its IUPAC name is 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674726
Molecular FormulaC31H32Cl2N4O2S
Molecular Weight595.60 g/mol
Exact Mass594.16
IUPAC Name3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN4CCN(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)CC4)cc3C2S)C(=O)N1
InChIInChI=1S/C31H32Cl2N4O2S/c32-24-7-3-21(4-8-24)29(22-5-9-25(33)10-6-22)36-15-13-35(14-16-36)18-20-1-2-23-19-37(31(40)26(23)17-20)27-11-12-28(38)34-30(27)39/h1-10,17,27,29,31,40H,11-16,18-19H2,(H,34,38,39)
InChIKeyLEXUZXRIORSTJN-UHFFFAOYSA-N
XLogP5.45
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674592
3-[4-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674614
3-[6-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674393
3-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674445
3-[6-[[4-(5,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674630
3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674478
3-[1-sulfanyl-6-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674775
3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674552
3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674540
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674726) is 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCN(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)CC4)cc3C2S)C(=O)N1.
What is the InChIKey of 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LEXUZXRIORSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O2S/c32-24-7-3-21(4-8-24)29(22-5-9-25(33)10-6-22)36-15-13-35(14-16-36)18-20-1-2-23-19-37(31(40)26(23)17-20)27-11-12-28(38)34-30(27)39/h1-10,17,27,29,31,40H,11-16,18-19H2,(H,34,38,39).
What are the key properties of 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 595.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).