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

C25H30N4O3S — CID 176674552

IUPAC3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccccc1N1CCN(Cc2ccc3c(c2)C(S)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C25H30N4O3S/c1-32-22-5-3-2-4-20(22)28-12-10-27(11-13-28)15-17-6-7-18-16-29(25(33)19(18)14-17)21-8-9-23(30)26-24(21)31/h2-7,14,21,25,33H,8-13,15-16H2,1H3,(H,26,30,31)
InChIKeyKBQLGESJFXBWNP-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.57
Rot. Bonds5

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

3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674552) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674552
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccccc1N1CCN(Cc2ccc3c(c2)C(S)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C25H30N4O3S/c1-32-22-5-3-2-4-20(22)28-12-10-27(11-13-28)15-17-6-7-18-16-29(25(33)19(18)14-17)21-8-9-23(30)26-24(21)31/h2-7,14,21,25,33H,8-13,15-16H2,1H3,(H,26,30,31)
InChIKeyKBQLGESJFXBWNP-UHFFFAOYSA-N
XLogP2.57
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674445
3-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674592
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-[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-(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-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674726
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674540
3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674478
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674552) is 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is COc1ccccc1N1CCN(Cc2ccc3c(c2)C(S)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KBQLGESJFXBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-32-22-5-3-2-4-20(22)28-12-10-27(11-13-28)15-17-6-7-18-16-29(25(33)19(18)14-17)21-8-9-23(30)26-24(21)31/h2-7,14,21,25,33H,8-13,15-16H2,1H3,(H,26,30,31).
What are the key properties of 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 466.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).