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

C24H27N3O2S2 — CID 24571360

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

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide (PubChem CID 24571360) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• PubChem CID: 24571360
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCC1(c2ccccc2)CCCC1
• InChI: InChI=1S/C24H27N3O2S2/c28-20(25-15-24(11-4-5-12-24)16-7-2-1-3-8-16)14-30-13-19-26-22(29)21-17-9-6-10-18(17)31-23(21)27-19/h1-3,7-8H,4-6,9-15H2,(H,25,28)(H,26,27,29)
• InChIKey: SOIGCBUEIWTHFQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide (CID 24571360) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide.

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

The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCC1(c2ccccc2)CCCC1.

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

The InChIKey is SOIGCBUEIWTHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c28-20(25-15-24(11-4-5-12-24)16-7-2-1-3-8-16)14-30-13-19-26-22(29)21-17-9-6-10-18(17)31-23(21)27-19/h1-3,7-8H,4-6,9-15H2,(H,25,28)(H,26,27,29).

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

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide is sourced from PubChem (CID 24571360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).