[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate

C22H22N4O2S — CID 108791145

IUPAC[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C22H22N4O2S/c23-15-29-20-9-3-17(4-10-20)24-22(28)16-13-21(27)26(14-16)19-7-5-18(6-8-19)25-11-1-2-12-25/h3-10,16H,1-2,11-14H2,(H,24,28)
InChIKeyUBYCSDLERDOBDL-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.85
Rot. Bonds5

About [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate

[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate (PubChem CID 108791145) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
PubChem CID108791145
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C22H22N4O2S/c23-15-29-20-9-3-17(4-10-20)24-22(28)16-13-21(27)26(14-16)19-7-5-18(6-8-19)25-11-1-2-12-25/h3-10,16H,1-2,11-14H2,(H,24,28)
InChIKeyUBYCSDLERDOBDL-UHFFFAOYSA-N
XLogP3.85
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
N-(4-methoxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791034
1-(4-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188168
1-(2-cyanophenyl)-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113191847
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
N-(3-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791012
N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108730965
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191

Frequently Asked Questions

What is the IUPAC name of [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate (CID 108791145) is [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)cc1.
What is the InChIKey of [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is UBYCSDLERDOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c23-15-29-20-9-3-17(4-10-20)24-22(28)16-13-21(27)26(14-16)19-7-5-18(6-8-19)25-11-1-2-12-25/h3-10,16H,1-2,11-14H2,(H,24,28).
What are the key properties of [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate?
[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 406.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108791145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).