1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride

C29H34ClN3O2S — CID 117068397

IUPAC1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride
SMILESCCSc1ccccc1N1CCN(CCCN2C(=O)CC(c3cccc4ccccc34)C2=O)CC1.Cl
InChIInChI=1S/C29H33N3O2S.ClH/c1-2-35-27-14-6-5-13-26(27)31-19-17-30(18-20-31)15-8-16-32-28(33)21-25(29(32)34)24-12-7-10-22-9-3-4-11-23(22)24;/h3-7,9-14,25H,2,8,15-21H2,1H3;1H
InChIKeyHAQHHDYKGUDWJI-UHFFFAOYSA-N
MW524.13 g/mol
LogP5.43
Rot. Bonds8

About 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride

1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride (PubChem CID 117068397) has the molecular formula C29H34ClN3O2S and a molecular weight of 524.13 g/mol. Its IUPAC name is 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride
PubChem CID117068397
Molecular FormulaC29H34ClN3O2S
Molecular Weight524.13 g/mol
Exact Mass523.21
IUPAC Name1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride
SMILESCCSc1ccccc1N1CCN(CCCN2C(=O)CC(c3cccc4ccccc34)C2=O)CC1.Cl
InChIInChI=1S/C29H33N3O2S.ClH/c1-2-35-27-14-6-5-13-26(27)31-19-17-30(18-20-31)15-8-16-32-28(33)21-25(29(32)34)24-12-7-10-22-9-3-4-11-23(22)24;/h3-7,9-14,25H,2,8,15-21H2,1H3;1H
InChIKeyHAQHHDYKGUDWJI-UHFFFAOYSA-N
XLogP5.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.13
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]hexan-1-ol
CID 97355562
3-[6-[4-(2-propylsulfanylphenyl)piperazin-1-yl]hexyl]imidazolidine-2,4-dione
CID 97356524
3-(2-methylphenyl)-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42631193
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42631196
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
3-(4-bromophenyl)-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2,5-dione
CID 10551755
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-methylphenyl)pyrrolidine-2,5-dione
CID 46196479
(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89360925
3-(2-methylphenyl)-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42631197
2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 52941712
4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid
CID 21245758
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride (CID 117068397) is 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride is CCSc1ccccc1N1CCN(CCCN2C(=O)CC(c3cccc4ccccc34)C2=O)CC1.Cl.
What is the InChIKey of 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride?
The InChIKey is HAQHHDYKGUDWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S.ClH/c1-2-35-27-14-6-5-13-26(27)31-19-17-30(18-20-31)15-8-16-32-28(33)21-25(29(32)34)24-12-7-10-22-9-3-4-11-23(22)24;/h3-7,9-14,25H,2,8,15-21H2,1H3;1H.
What are the key properties of 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride?
1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride has a molecular weight of 524.13 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]propyl]-3-naphthalen-1-ylpyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 117068397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).