2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole

C18H25FN4S — CID 22272900

IUPAC2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole
SMILESFc1cc2[nH]c(SCC3CCCCC3)nc2cc1N1CCNCC1
InChIInChI=1S/C18H25FN4S/c19-14-10-15-16(11-17(14)23-8-6-20-7-9-23)22-18(21-15)24-12-13-4-2-1-3-5-13/h10-11,13,20H,1-9,12H2,(H,21,22)
InChIKeyMYHUXZBQBZDOSZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.78
Rot. Bonds4

About 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole

2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole (PubChem CID 22272900) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole
PubChem CID22272900
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole
SMILESFc1cc2[nH]c(SCC3CCCCC3)nc2cc1N1CCNCC1
InChIInChI=1S/C18H25FN4S/c19-14-10-15-16(11-17(14)23-8-6-20-7-9-23)22-18(21-15)24-12-13-4-2-1-3-5-13/h10-11,13,20H,1-9,12H2,(H,21,22)
InChIKeyMYHUXZBQBZDOSZ-UHFFFAOYSA-N
XLogP3.78
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzyl-4-piperazin-1-yl-1H-benzimidazole
CID 45488131
4-(4-Benzyl-piperazin-1-yl)-2-trifluoromethyl-1H-benzoimidazole
CID 44323763
2-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 694650
2-(2,6-Difluoro-benzylsulfanyl)-1H-benzoimidazole
CID 781019
2-{[(2-fluorophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
CID 1522243
2-pentan-3-ylsulfanyl-6-piperazin-1-yl-3H-benzimidazole-5-carbonitrile
CID 44450151
2-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-5-nitro-1H-benzoimidazole
CID 12045497
2-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-1H-benzoimidazole
CID 12045498
2-(pyridin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 13957609
2-pentan-3-ylsulfanyl-6-piperazin-1-yl-1H-benzimidazole
CID 17858339
6-fluoro-2-pentan-3-ylsulfanyl-5-piperazin-1-yl-1H-benzimidazole
CID 17858448
2-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-1H-benzoimidazole
CID 44366039

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole (CID 22272900) is 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole is Fc1cc2[nH]c(SCC3CCCCC3)nc2cc1N1CCNCC1.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole?
The InChIKey is MYHUXZBQBZDOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c19-14-10-15-16(11-17(14)23-8-6-20-7-9-23)22-18(21-15)24-12-13-4-2-1-3-5-13/h10-11,13,20H,1-9,12H2,(H,21,22).
What are the key properties of 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole?
2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole has a molecular weight of 348.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-6-fluoro-5-piperazin-1-yl-1H-benzimidazole is sourced from PubChem (CID 22272900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).