2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile

C22H22FN5OS — CID 112810418

IUPAC2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile
SMILESCn1c(SCC(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C22H22FN5OS/c1-26-19-5-3-2-4-18(19)25-22(26)30-15-21(29)28-12-10-27(11-13-28)20(14-24)16-6-8-17(23)9-7-16/h2-9,20H,10-13,15H2,1H3
InChIKeyCHKFVKRKWLKOQG-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile

2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile (PubChem CID 112810418) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile
PubChem CID112810418
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile
SMILESCn1c(SCC(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C22H22FN5OS/c1-26-19-5-3-2-4-18(19)25-22(26)30-15-21(29)28-12-10-27(11-13-28)20(14-24)16-6-8-17(23)9-7-16/h2-9,20H,10-13,15H2,1H3
InChIKeyCHKFVKRKWLKOQG-UHFFFAOYSA-N
XLogP3.21
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile (CID 112810418) is 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile is Cn1c(SCC(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)nc2ccccc21.
What is the InChIKey of 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile?
The InChIKey is CHKFVKRKWLKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-26-19-5-3-2-4-18(19)25-22(26)30-15-21(29)28-12-10-27(11-13-28)20(14-24)16-6-8-17(23)9-7-16/h2-9,20H,10-13,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile?
2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile has a molecular weight of 423.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 112810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).