N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C29H32N2O5S — CID 41115592

About N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41115592) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41115592
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cc(C(=O)N(Cc2ccccc2)c2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C29H32N2O5S/c1-6-34-23-16-21(17-24(35-7-2)26(23)36-8-3)28(32)31(18-20-12-10-9-11-13-20)29-30-25-22(33-5)15-14-19(4)27(25)37-29/h9-17H,6-8,18H2,1-5H3
• InChIKey: WSVWKAJAFCRTAA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41115592) is N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCOc1cc(C(=O)N(Cc2ccccc2)c2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC.

What is the InChIKey of N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is WSVWKAJAFCRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-6-34-23-16-21(17-24(35-7-2)26(23)36-8-3)28(32)31(18-20-12-10-9-11-13-20)29-30-25-22(33-5)15-14-19(4)27(25)37-29/h9-17H,6-8,18H2,1-5H3.

What are the key properties of N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 520.65 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41115592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).