4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C26H41N3O3S — CID 166921446

IUPAC4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CC)CCCCCCCCSc1ccc2c(c1)CN(C(C=O)CCC(=O)NC)C2=O
InChIInChI=1S/C26H41N3O3S/c1-4-28(5-2)16-10-8-6-7-9-11-17-33-23-13-14-24-21(18-23)19-29(26(24)32)22(20-30)12-15-25(31)27-3/h13-14,18,20,22H,4-12,15-17,19H2,1-3H3,(H,27,31)
InChIKeyPYTPJRRSWAHMLL-UHFFFAOYSA-N
MW475.70 g/mol
LogP4.51
Rot. Bonds17

About 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166921446) has the molecular formula C26H41N3O3S and a molecular weight of 475.70 g/mol. Its IUPAC name is 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166921446
Molecular FormulaC26H41N3O3S
Molecular Weight475.70 g/mol
Exact Mass475.29
IUPAC Name4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCCN(CC)CCCCCCCCSc1ccc2c(c1)CN(C(C=O)CCC(=O)NC)C2=O
InChIInChI=1S/C26H41N3O3S/c1-4-28(5-2)16-10-8-6-7-9-11-17-33-23-13-14-24-21(18-23)19-29(26(24)32)22(20-30)12-15-25(31)27-3/h13-14,18,20,22H,4-12,15-17,19H2,1-3H3,(H,27,31)
InChIKeyPYTPJRRSWAHMLL-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154
4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921057
2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
CID 166921163
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
CID 176669594
2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921166
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
5-(methylamino)-2-[3-oxo-6-(4-propoxybut-1-ynyl)-1H-isoindol-2-yl]hex-5-enal
CID 156883313
4-[5-[amino-[(Z)-2-amino-2-(2-cyclopropyloxyphenyl)ethenyl]amino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176972065
4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 166921461
4-[5-fluoro-3-oxo-7-(4-quinolin-4-yloxybutoxy)-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701612
N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166921248
4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921268

Frequently Asked Questions

What is the IUPAC name of 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166921446) is 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CCN(CC)CCCCCCCCSc1ccc2c(c1)CN(C(C=O)CCC(=O)NC)C2=O.
What is the InChIKey of 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is PYTPJRRSWAHMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O3S/c1-4-28(5-2)16-10-8-6-7-9-11-17-33-23-13-14-24-21(18-23)19-29(26(24)32)22(20-30)12-15-25(31)27-3/h13-14,18,20,22H,4-12,15-17,19H2,1-3H3,(H,27,31).
What are the key properties of 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 475.70 g/mol, XLogP of 4.51, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).