N-[3-(4-chlorophenoxy)propyl]-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

C22H24ClN3O3S2 — CID 55948175

About N-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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 55948175) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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: 55948175
• Molecular Formula: C22H24ClN3O3S2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.09
• IUPAC Name: N-[3-(4-chlorophenoxy)propyl]-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: CN(CCCOc1ccc(Cl)cc1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C22H24ClN3O3S2/c1-26(10-3-11-29-15-8-6-14(23)7-9-15)19(27)13-30-12-18-24-21(28)20-16-4-2-5-17(16)31-22(20)25-18/h6-9H,2-5,10-13H2,1H3,(H,24,25,28)
• InChIKey: WPWSKLZEXKOYSY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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 55948175) is N-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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 CN(CCCOc1ccc(Cl)cc1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-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 WPWSKLZEXKOYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-26(10-3-11-29-15-8-6-14(23)7-9-15)19(27)13-30-12-18-24-21(28)20-16-4-2-5-17(16)31-22(20)25-18/h6-9H,2-5,10-13H2,1H3,(H,24,25,28).

What are the key properties of N-[3-(4-chlorophenoxy)propyl]-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-[3-(4-chlorophenoxy)propyl]-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 478.04 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenoxy)propyl]-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 55948175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).