2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile

C22H25N5O2S — CID 58010466

IUPAC2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile
SMILESCOc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C#N)n3CC2CCOCC2)nn1
InChIInChI=1S/C22H25N5O2S/c1-22(2,14-23)21-24-17-12-16(30-20-7-6-19(28-3)25-26-20)4-5-18(17)27(21)13-15-8-10-29-11-9-15/h4-7,12,15H,8-11,13H2,1-3H3
InChIKeyUMOKGPKCLRPDIM-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.21
Rot. Bonds6

About 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile

2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile (PubChem CID 58010466) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile
PubChem CID58010466
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile
SMILESCOc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C#N)n3CC2CCOCC2)nn1
InChIInChI=1S/C22H25N5O2S/c1-22(2,14-23)21-24-17-12-16(30-20-7-6-19(28-3)25-26-20)4-5-18(17)27(21)13-15-8-10-29-11-9-15/h4-7,12,15H,8-11,13H2,1-3H3
InChIKeyUMOKGPKCLRPDIM-UHFFFAOYSA-N
XLogP4.21
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile (CID 58010466) is 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile is COc1ccc(Sc2ccc3c(c2)nc(C(C)(C)C#N)n3CC2CCOCC2)nn1.
What is the InChIKey of 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile?
The InChIKey is UMOKGPKCLRPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-22(2,14-23)21-24-17-12-16(30-20-7-6-19(28-3)25-26-20)4-5-18(17)27(21)13-15-8-10-29-11-9-15/h4-7,12,15H,8-11,13H2,1-3H3.
What are the key properties of 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile?
2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile has a molecular weight of 423.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methoxypyridazin-3-yl)sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 58010466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).