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

C22H26N2O2S — CID 15945499

IUPAC(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O2S/c1-2-3-13-23-21(25)20(16-27-15-17-9-5-4-6-10-17)24-14-18-11-7-8-12-19(18)22(24)26/h4-12,20H,2-3,13-16H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyRFEBRBRUCPFXDH-FQEVSTJZSA-N
MW382.53 g/mol
LogP3.86
Rot. Bonds9

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

(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 15945499) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID15945499
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O2S/c1-2-3-13-23-21(25)20(16-27-15-17-9-5-4-6-10-17)24-14-18-11-7-8-12-19(18)22(24)26/h4-12,20H,2-3,13-16H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyRFEBRBRUCPFXDH-FQEVSTJZSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20862803
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(2-phenylethyl)acetamide
CID 6622459
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979
(2R)-N-[(2-chlorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688946
(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide
CID 20862808
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688621
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905716

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide (CID 15945499) is (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide is CCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is RFEBRBRUCPFXDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-3-13-23-21(25)20(16-27-15-17-9-5-4-6-10-17)24-14-18-11-7-8-12-19(18)22(24)26/h4-12,20H,2-3,13-16H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide?
(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 382.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 15945499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).