2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C24H22FN5OS — CID 646144

IUPAC2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN5OS/c25-18-7-1-4-10-21(18)29-12-14-30(15-13-29)22(31)16-32-24-17(6-5-11-26-24)23-27-19-8-2-3-9-20(19)28-23/h1-11H,12-16H2,(H,27,28)
InChIKeyDXMMERWCIYVDTK-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.20
Rot. Bonds5

About 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 646144) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID646144
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN5OS/c25-18-7-1-4-10-21(18)29-12-14-30(15-13-29)22(31)16-32-24-17(6-5-11-26-24)23-27-19-8-2-3-9-20(19)28-23/h1-11H,12-16H2,(H,27,28)
InChIKeyDXMMERWCIYVDTK-UHFFFAOYSA-N
XLogP4.20
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 646144) is 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is DXMMERWCIYVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c25-18-7-1-4-10-21(18)29-12-14-30(15-13-29)22(31)16-32-24-17(6-5-11-26-24)23-27-19-8-2-3-9-20(19)28-23/h1-11H,12-16H2,(H,27,28).
What are the key properties of 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 447.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 646144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).