5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

C27H27N3O2S — CID 108791087

IUPAC5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C27H27N3O2S/c31-26-18-20(19-30(26)22-14-12-21(13-15-22)29-16-6-7-17-29)27(32)28-24-10-4-5-11-25(24)33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2,(H,28,32)
InChIKeyQEZCRFCJUCIDPJ-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.43
Rot. Bonds6

About 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 108791087) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID108791087
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C27H27N3O2S/c31-26-18-20(19-30(26)22-14-12-21(13-15-22)29-16-6-7-17-29)27(32)28-24-10-4-5-11-25(24)33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2,(H,28,32)
InChIKeyQEZCRFCJUCIDPJ-UHFFFAOYSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-oxo-1-phenyl-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 9350723
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 7337349
N-(2-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108803681
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 108791260
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
N-(2-methoxyphenyl)-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189902
1-phenyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 17152506
1-(4-methylphenyl)-5-oxo-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 112789393
N-(2,5-dichlorophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791026
N-(2-fluorophenyl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189954
N-(3-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791012
[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791145

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 108791087) is 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccccc1Sc1ccccc1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is QEZCRFCJUCIDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c31-26-18-20(19-30(26)22-14-12-21(13-15-22)29-16-6-7-17-29)27(32)28-24-10-4-5-11-25(24)33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2,(H,28,32).
What are the key properties of 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(2-phenylsulfanylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108791087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).