N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C21H23N3O3S2 — CID 31306225

About N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 31306225) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• PubChem CID: 31306225
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• SMILES: COc1ccc(CN(C)C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
• InChI: InChI=1S/C21H23N3O3S2/c1-24(10-13-6-8-14(27-2)9-7-13)18(25)12-28-11-17-22-20(26)19-15-4-3-5-16(15)29-21(19)23-17/h6-9H,3-5,10-12H2,1-2H3,(H,22,23,26)
• InChIKey: CIQCYBSJDMJQCT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 31306225) is N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is COc1ccc(CN(C)C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

The InChIKey is CIQCYBSJDMJQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-24(10-13-6-8-14(27-2)9-7-13)18(25)12-28-11-17-22-20(26)19-15-4-3-5-16(15)29-21(19)23-17/h6-9H,3-5,10-12H2,1-2H3,(H,22,23,26).

What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?

N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 31306225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).