4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

C22H20FN5OS — CID 24543608

IUPAC4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H20FN5OS/c23-18-5-7-19(8-6-18)28-20(14-25-22(28)30)21(29)27-11-9-26(10-12-27)15-17-3-1-16(13-24)2-4-17/h1-8,14H,9-12,15H2,(H,25,30)
InChIKeyOYMZVMKGGNLIPC-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.50
Rot. Bonds4

About 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 24543608) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID24543608
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H20FN5OS/c23-18-5-7-19(8-6-18)28-20(14-25-22(28)30)21(29)27-11-9-26(10-12-27)15-17-3-1-16(13-24)2-4-17/h1-8,14H,9-12,15H2,(H,25,30)
InChIKeyOYMZVMKGGNLIPC-UHFFFAOYSA-N
XLogP3.50
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543453
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 37200842
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 26370104
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 56811280
4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
CID 144819053
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56654437
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 24543608) is 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OYMZVMKGGNLIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-18-5-7-19(8-6-18)28-20(14-25-22(28)30)21(29)27-11-9-26(10-12-27)15-17-3-1-16(13-24)2-4-17/h1-8,14H,9-12,15H2,(H,25,30).
What are the key properties of 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 421.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).