N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

C23H23N3O3S — CID 46653367

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)NCCSCc1ccccc1C#N)C2=O
InChIInChI=1S/C23H23N3O3S/c1-16-8-9-19-20(13-16)23(29)26(22(19)28)11-4-7-21(27)25-10-12-30-15-18-6-3-2-5-17(18)14-24/h2-3,5-6,8-9,13H,4,7,10-12,15H2,1H3,(H,25,27)
InChIKeyHXJUXOTZBZRQJY-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 46653367) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID46653367
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)NCCSCc1ccccc1C#N)C2=O
InChIInChI=1S/C23H23N3O3S/c1-16-8-9-19-20(13-16)23(29)26(22(19)28)11-4-7-21(27)25-10-12-30-15-18-6-3-2-5-17(18)14-24/h2-3,5-6,8-9,13H,4,7,10-12,15H2,1H3,(H,25,27)
InChIKeyHXJUXOTZBZRQJY-UHFFFAOYSA-N
XLogP3.29
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
CID 46475036
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-(2,2-diphenylethyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27770580
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55841426
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylbutanamide
CID 51266037
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (CID 46653367) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is Cc1ccc2c(c1)C(=O)N(CCCC(=O)NCCSCc1ccccc1C#N)C2=O.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is HXJUXOTZBZRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-8-9-19-20(13-16)23(29)26(22(19)28)11-4-7-21(27)25-10-12-30-15-18-6-3-2-5-17(18)14-24/h2-3,5-6,8-9,13H,4,7,10-12,15H2,1H3,(H,25,27).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 421.52 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 46653367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).