N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

C21H23N3O2S — CID 7630154

About N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (PubChem CID 7630154) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
• PubChem CID: 7630154
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
• SMILES: CC[C@@H](NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)c1ccc(C)cc1
• InChI: InChI=1S/C21H23N3O2S/c1-3-16(14-9-7-13(2)8-10-14)23-18(25)11-24-12-22-20-19(21(24)26)15-5-4-6-17(15)27-20/h7-10,12,16H,3-6,11H2,1-2H3,(H,23,25)/t16-/m1/s1
• InChIKey: DXINLYVZZOTNAA-MRXNPFEDSA-N
• XLogP: 3.52
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (CID 7630154) is N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

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

The canonical SMILES for N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is CC[C@@H](NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)c1ccc(C)cc1.

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

The InChIKey is DXINLYVZZOTNAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-16(14-9-7-13(2)8-10-14)23-18(25)11-24-12-22-20-19(21(24)26)15-5-4-6-17(15)27-20/h7-10,12,16H,3-6,11H2,1-2H3,(H,23,25)/t16-/m1/s1.

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

N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is sourced from PubChem (CID 7630154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).