methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

C30H31ClN4O5S — CID 167137967

About methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate

methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 167137967) has the molecular formula C30H31ClN4O5S and a molecular weight of 595.12 g/mol. Its IUPAC name is methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
• PubChem CID: 167137967
• Molecular Formula: C30H31ClN4O5S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.17
• IUPAC Name: methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
• SMILES: COC(=O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cn4)O5)CC3)n2CC2CCO2)s1
• InChI: InChI=1S/C30H31ClN4O5S/c1-30(25-7-6-19(31)15-32-25)39-23-5-3-4-21(27(23)40-30)18-8-11-34(12-9-18)17-26-33-28-22(14-24(41-28)29(36)37-2)35(26)16-20-10-13-38-20/h3-7,14-15,18,20H,8-13,16-17H2,1-2H3
• InChIKey: BWJCFNUAAIBLIU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 87.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate (CID 167137967) is methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cn4)O5)CC3)n2CC2CCO2)s1.

What is the InChIKey of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?

The InChIKey is BWJCFNUAAIBLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5S/c1-30(25-7-6-19(31)15-32-25)39-23-5-3-4-21(27(23)40-30)18-8-11-34(12-9-18)17-26-33-28-22(14-24(41-28)29(36)37-2)35(26)16-20-10-13-38-20/h3-7,14-15,18,20H,8-13,16-17H2,1-2H3.

What are the key properties of methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate?

methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 595.12 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 167137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).