2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C30H26FN5O2S — CID 19259143

IUPAC2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H26FN5O2S/c1-21-25(19-22-7-3-2-4-8-22)30(36-28-10-6-5-9-27(28)33-29(36)26(21)20-32)34-15-17-35(18-16-34)39(37,38)24-13-11-23(31)12-14-24/h2-14H,15-19H2,1H3
InChIKeyZXOCVWSHZARESH-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.91
Rot. Bonds5

About 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259143) has the molecular formula C30H26FN5O2S and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID19259143
Molecular FormulaC30H26FN5O2S
Molecular Weight539.64 g/mol
Exact Mass539.18
IUPAC Name2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H26FN5O2S/c1-21-25(19-22-7-3-2-4-8-22)30(36-28-10-6-5-9-27(28)33-29(36)26(21)20-32)34-15-17-35(18-16-34)39(37,38)24-13-11-23(31)12-14-24/h2-14H,15-19H2,1H3
InChIKeyZXOCVWSHZARESH-UHFFFAOYSA-N
XLogP4.91
TPSA81.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259137
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3348851

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259143) is 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ZXOCVWSHZARESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2S/c1-21-25(19-22-7-3-2-4-8-22)30(36-28-10-6-5-9-27(28)33-29(36)26(21)20-32)34-15-17-35(18-16-34)39(37,38)24-13-11-23(31)12-14-24/h2-14H,15-19H2,1H3.
What are the key properties of 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).