(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide

C24H28N2O2S — CID 15945575

IUPAC(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(NC1CCCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N2O2S/c27-23(25-20-12-5-2-6-13-20)22(17-29-16-18-9-3-1-4-10-18)26-15-19-11-7-8-14-21(19)24(26)28/h1,3-4,7-11,14,20,22H,2,5-6,12-13,15-17H2,(H,25,27)/t22-/m0/s1
InChIKeyVYGYHLZVJCZFFS-QFIPXVFZSA-N
MW408.57 g/mol
LogP4.39
Rot. Bonds7

About (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide

(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 15945575) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID15945575
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(NC1CCCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N2O2S/c27-23(25-20-12-5-2-6-13-20)22(17-29-16-18-9-3-1-4-10-18)26-15-19-11-7-8-14-21(19)24(26)28/h1,3-4,7-11,14,20,22H,2,5-6,12-13,15-17H2,(H,25,27)/t22-/m0/s1
InChIKeyVYGYHLZVJCZFFS-QFIPXVFZSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide (CID 15945575) is (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide is O=C(NC1CCCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is VYGYHLZVJCZFFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O2S/c27-23(25-20-12-5-2-6-13-20)22(17-29-16-18-9-3-1-4-10-18)26-15-19-11-7-8-14-21(19)24(26)28/h1,3-4,7-11,14,20,22H,2,5-6,12-13,15-17H2,(H,25,27)/t22-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
(2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 408.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 15945575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).