methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

C34H29FN6O4S — CID 169160423

About methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 169160423) has the molecular formula C34H29FN6O4S and a molecular weight of 636.71 g/mol. Its IUPAC name is methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 169160423
• Molecular Formula: C34H29FN6O4S
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.20
• IUPAC Name: methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)n(Cc3cncs3)c2c1
• InChI: InChI=1S/C34H29FN6O4S/c1-34(23-8-6-20(15-36)12-24(23)35)44-30-5-3-4-26(32(30)45-34)40-11-10-39(28-14-29(28)40)18-31-38-25-9-7-21(33(42)43-2)13-27(25)41(31)17-22-16-37-19-46-22/h3-9,12-13,16,19,28-29H,10-11,14,17-18H2,1-2H3
• InChIKey: CEALVTUOEIHMOE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 169160423) is methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)n(Cc3cncs3)c2c1.

What is the InChIKey of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is CEALVTUOEIHMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O4S/c1-34(23-8-6-20(15-36)12-24(23)35)44-30-5-3-4-26(32(30)45-34)40-11-10-39(28-14-29(28)40)18-31-38-25-9-7-21(33(42)43-2)13-27(25)41(31)17-22-16-37-19-46-22/h3-9,12-13,16,19,28-29H,10-11,14,17-18H2,1-2H3.

What are the key properties of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 636.71 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 169160423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).