4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C22H20N6O2S — CID 56656657

IUPAC4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc[nH]c3=S)C2=O)cc1
InChIInChI=1S/C22H20N6O2S/c23-10-15-3-5-16(6-4-15)13-27-14-24-11-17(27)12-26-19-7-9-28(22(19)30)21(29)18-2-1-8-25-20(18)31/h1-6,8,11,14,19,26H,7,9,12-13H2,(H,25,31)
InChIKeyJWLQSWJBHJDZPV-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.39
Rot. Bonds6

About 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56656657) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56656657
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc[nH]c3=S)C2=O)cc1
InChIInChI=1S/C22H20N6O2S/c23-10-15-3-5-16(6-4-15)13-27-14-24-11-17(27)12-26-19-7-9-28(22(19)30)21(29)18-2-1-8-25-20(18)31/h1-6,8,11,14,19,26H,7,9,12-13H2,(H,25,31)
InChIKeyJWLQSWJBHJDZPV-UHFFFAOYSA-N
XLogP2.39
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[[2-oxo-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56673565
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56666634
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44592535
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142048980
4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048930
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
4-[[5-[[[(3S)-1-(2-ethylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11080796

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56656657) is 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc[nH]c3=S)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is JWLQSWJBHJDZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c23-10-15-3-5-16(6-4-15)13-27-14-24-11-17(27)12-26-19-7-9-28(22(19)30)21(29)18-2-1-8-25-20(18)31/h1-6,8,11,14,19,26H,7,9,12-13H2,(H,25,31).
What are the key properties of 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 432.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56656657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).