N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide

C29H38N6O5S — CID 68697655

About N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide

N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide (PubChem CID 68697655) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide
• PubChem CID: 68697655
• Molecular Formula: C29H38N6O5S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.26
• IUPAC Name: N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide
• SMILES: CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cnc(C)[nH]5)ccc4o3)CC2)cc(OCC(C)C)c1
• InChI: InChI=1S/C29H38N6O5S/c1-5-38-24-12-21(13-25(15-24)39-18-19(2)3)17-35-10-8-22(9-11-35)32-29-33-26-14-23(6-7-27(26)40-29)34-41(36,37)28-16-30-20(4)31-28/h6-7,12-16,19,22,34H,5,8-11,17-18H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: AWARBQBEQORFAW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 134.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide?

The IUPAC name of N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide (CID 68697655) is N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide.

What is the SMILES notation for N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide?

The canonical SMILES for N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cnc(C)[nH]5)ccc4o3)CC2)cc(OCC(C)C)c1.

What is the InChIKey of N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide?

The InChIKey is AWARBQBEQORFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-5-38-24-12-21(13-25(15-24)39-18-19(2)3)17-35-10-8-22(9-11-35)32-29-33-26-14-23(6-7-27(26)40-29)34-41(36,37)28-16-30-20(4)31-28/h6-7,12-16,19,22,34H,5,8-11,17-18H2,1-4H3,(H,30,31)(H,32,33).

What are the key properties of N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide?

N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 582.73 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[[3-ethoxy-5-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]-2-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 68697655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).