6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole

C20H24FN5OS — CID 18792754

IUPAC6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3cc(N4CCN(C)CC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C20H24FN5OS/c1-13-17(22-5-4-19(13)27-3)12-28-20-23-15-10-14(21)18(11-16(15)24-20)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24)
InChIKeyARIQFLODADAOIF-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.46
Rot. Bonds5

About 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole

6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 18792754) has the molecular formula C20H24FN5OS and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID18792754
Molecular FormulaC20H24FN5OS
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3cc(N4CCN(C)CC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C20H24FN5OS/c1-13-17(22-5-4-19(13)27-3)12-28-20-23-15-10-14(21)18(11-16(15)24-20)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24)
InChIKeyARIQFLODADAOIF-UHFFFAOYSA-N
XLogP3.46
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 18792754) is 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole is COc1ccnc(CSc2nc3cc(N4CCN(C)CC4)c(F)cc3[nH]2)c1C.
What is the InChIKey of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is ARIQFLODADAOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5OS/c1-13-17(22-5-4-19(13)27-3)12-28-20-23-15-10-14(21)18(11-16(15)24-20)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,24).
What are the key properties of 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole?
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 401.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 18792754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).