6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione

C23H25ClFN3OS — CID 13151519

IUPAC6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione
SMILESFc1ccc(C2CC(CN3CCC(n4c(=S)[nH]c5cc(Cl)ccc54)CC3)CO2)cc1
InChIInChI=1S/C23H25ClFN3OS/c24-17-3-6-21-20(12-17)26-23(30)28(21)19-7-9-27(10-8-19)13-15-11-22(29-14-15)16-1-4-18(25)5-2-16/h1-6,12,15,19,22H,7-11,13-14H2,(H,26,30)
InChIKeyNCQXZIDEFYFXLG-UHFFFAOYSA-N
MW445.99 g/mol
LogP5.91
Rot. Bonds4

About 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione

6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione (PubChem CID 13151519) has the molecular formula C23H25ClFN3OS and a molecular weight of 445.99 g/mol. Its IUPAC name is 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione
PubChem CID13151519
Molecular FormulaC23H25ClFN3OS
Molecular Weight445.99 g/mol
Exact Mass445.14
IUPAC Name6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione
SMILESFc1ccc(C2CC(CN3CCC(n4c(=S)[nH]c5cc(Cl)ccc54)CC3)CO2)cc1
InChIInChI=1S/C23H25ClFN3OS/c24-17-3-6-21-20(12-17)26-23(30)28(21)19-7-9-27(10-8-19)13-15-11-22(29-14-15)16-1-4-18(25)5-2-16/h1-6,12,15,19,22H,7-11,13-14H2,(H,26,30)
InChIKeyNCQXZIDEFYFXLG-UHFFFAOYSA-N
XLogP5.91
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione (CID 13151519) is 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione is Fc1ccc(C2CC(CN3CCC(n4c(=S)[nH]c5cc(Cl)ccc54)CC3)CO2)cc1.
What is the InChIKey of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione?
The InChIKey is NCQXZIDEFYFXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3OS/c24-17-3-6-21-20(12-17)26-23(30)28(21)19-7-9-27(10-8-19)13-15-11-22(29-14-15)16-1-4-18(25)5-2-16/h1-6,12,15,19,22H,7-11,13-14H2,(H,26,30).
What are the key properties of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione?
6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione has a molecular weight of 445.99 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 13151519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).