N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C22H25N3O3S2 — CID 55395004

About N-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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 55395004) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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: 55395004
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[1-(2-methoxy-5-methylphenyl)ethyl]-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(C)cc1C(C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C22H25N3O3S2/c1-12-7-8-16(28-3)15(9-12)13(2)23-19(26)11-29-10-18-24-21(27)20-14-5-4-6-17(14)30-22(20)25-18/h7-9,13H,4-6,10-11H2,1-3H3,(H,23,26)(H,24,25,27)
• InChIKey: OWRCMWLBBQUJDD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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 55395004) is N-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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(C)cc1C(C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)ethyl]-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 OWRCMWLBBQUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-12-7-8-16(28-3)15(9-12)13(2)23-19(26)11-29-10-18-24-21(27)20-14-5-4-6-17(14)30-22(20)25-18/h7-9,13H,4-6,10-11H2,1-3H3,(H,23,26)(H,24,25,27).

What are the key properties of N-[1-(2-methoxy-5-methylphenyl)ethyl]-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-[1-(2-methoxy-5-methylphenyl)ethyl]-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 443.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methoxy-5-methylphenyl)ethyl]-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 55395004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).