N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C24H23N5O3S — CID 16859580

About N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16859580) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• PubChem CID: 16859580
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• SMILES: COc1ccccc1CNC(=O)CC1CSc2nc3c(cnn3-c3cccc(C)c3)c(=O)n21
• InChI: InChI=1S/C24H23N5O3S/c1-15-6-5-8-17(10-15)29-22-19(13-26-29)23(31)28-18(14-33-24(28)27-22)11-21(30)25-12-16-7-3-4-9-20(16)32-2/h3-10,13,18H,11-12,14H2,1-2H3,(H,25,30)
• InChIKey: MZDROAHYIYECHP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16859580) is N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is COc1ccccc1CNC(=O)CC1CSc2nc3c(cnn3-c3cccc(C)c3)c(=O)n21.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The InChIKey is MZDROAHYIYECHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-6-5-8-17(10-15)29-22-19(13-26-29)23(31)28-18(14-33-24(28)27-22)11-21(30)25-12-16-7-3-4-9-20(16)32-2/h3-10,13,18H,11-12,14H2,1-2H3,(H,25,30).

What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16859580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).