2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C27H41N3O3S — CID 166921166

IUPAC2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(SCCCCCCCNC3CCCCC3)ccc2C1=O
InChIInChI=1S/C27H41N3O3S/c1-2-11-25(26(32)29-20-31)30-19-21-18-23(14-15-24(21)27(30)33)34-17-10-5-3-4-9-16-28-22-12-7-6-8-13-22/h14-15,18,20,22,25,28H,2-13,16-17,19H2,1H3,(H,29,31,32)
InChIKeyAELLPIONHQMTLD-UHFFFAOYSA-N
MW487.71 g/mol
LogP5.05
Rot. Bonds15

About 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166921166) has the molecular formula C27H41N3O3S and a molecular weight of 487.71 g/mol. Its IUPAC name is 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID166921166
Molecular FormulaC27H41N3O3S
Molecular Weight487.71 g/mol
Exact Mass487.29
IUPAC Name2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1Cc2cc(SCCCCCCCNC3CCCCC3)ccc2C1=O
InChIInChI=1S/C27H41N3O3S/c1-2-11-25(26(32)29-20-31)30-19-21-18-23(14-15-24(21)27(30)33)34-17-10-5-3-4-9-16-28-22-12-7-6-8-13-22/h14-15,18,20,22,25,28H,2-13,16-17,19H2,1H3,(H,29,31,32)
InChIKeyAELLPIONHQMTLD-UHFFFAOYSA-N
XLogP5.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
CID 166921163
2-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 174283198
4-[6-[8-(diethylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921446
CID 169191001
CID 169191001
2-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 174285976
2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 167275859
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
CID 55092477
CID 169190740
CID 169190740
2-[7-[2-(dipropylamino)-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 171788986
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
N-methyl-2-[6-[2-(2-methylpropylamino)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170098970

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166921166) is 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2cc(SCCCCCCCNC3CCCCC3)ccc2C1=O.
What is the InChIKey of 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is AELLPIONHQMTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3S/c1-2-11-25(26(32)29-20-31)30-19-21-18-23(14-15-24(21)27(30)33)34-17-10-5-3-4-9-16-28-22-12-7-6-8-13-22/h14-15,18,20,22,25,28H,2-13,16-17,19H2,1H3,(H,29,31,32).
What are the key properties of 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 487.71 g/mol, XLogP of 5.05, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166921166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).