2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C27H31N3O4S — CID 118755186

IUPAC2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCSCC5)CC4)c3C2=O)c1
InChIInChI=1S/C27H31N3O4S/c1-34-21-5-2-4-19(18-21)8-13-30-26(32)22-6-3-7-23(24(22)27(30)33)28-11-9-20(10-12-28)25(31)29-14-16-35-17-15-29/h2-7,18,20H,8-17H2,1H3
InChIKeyPBECNYALSLAZTI-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 118755186) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID118755186
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCSCC5)CC4)c3C2=O)c1
InChIInChI=1S/C27H31N3O4S/c1-34-21-5-2-4-19(18-21)8-13-30-26(32)22-6-3-7-23(24(22)27(30)33)28-11-9-20(10-12-28)25(31)29-14-16-35-17-15-29/h2-7,18,20H,8-17H2,1H3
InChIKeyPBECNYALSLAZTI-UHFFFAOYSA-N
XLogP3.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.33
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

2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 42247226
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 42166229
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45241900
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 118755186) is 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is COc1cccc(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCSCC5)CC4)c3C2=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is PBECNYALSLAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-21-5-2-4-19(18-21)8-13-30-26(32)22-6-3-7-23(24(22)27(30)33)28-11-9-20(10-12-28)25(31)29-14-16-35-17-15-29/h2-7,18,20H,8-17H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 493.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 118755186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).