1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide

C22H26N2O2S — CID 24686809

IUPAC1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCCCSc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H26N2O2S/c1-17-8-10-18(11-9-17)15-24-16-19(14-21(24)25)22(26)23-12-5-13-27-20-6-3-2-4-7-20/h2-4,6-11,19H,5,12-16H2,1H3,(H,23,26)
InChIKeyYCJUPOKCVSMOPD-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.64
Rot. Bonds8

About 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide

1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide (PubChem CID 24686809) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
PubChem CID24686809
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCCCSc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H26N2O2S/c1-17-8-10-18(11-9-17)15-24-16-19(14-21(24)25)22(26)23-12-5-13-27-20-6-3-2-4-7-20/h2-4,6-11,19H,5,12-16H2,1H3,(H,23,26)
InChIKeyYCJUPOKCVSMOPD-UHFFFAOYSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide (CID 24686809) is 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)NCCCSc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is YCJUPOKCVSMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17-8-10-18(11-9-17)15-24-16-19(14-21(24)25)22(26)23-12-5-13-27-20-6-3-2-4-7-20/h2-4,6-11,19H,5,12-16H2,1H3,(H,23,26).
What are the key properties of 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide?
1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-oxo-N-(3-phenylsulfanylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24686809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).