4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C26H28N4O2S2 — CID 94071443

About 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 94071443) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

• Compound Name: 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 94071443
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: C[C@@H]1CCCN(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H](C)c2ccccc2)C1
• InChI: InChI=1S/C26H28N4O2S2/c1-17-8-7-13-29(14-17)21(31)16-33-26-28-22-20-11-6-12-27-24(20)34-23(22)25(32)30(26)15-18(2)19-9-4-3-5-10-19/h3-6,9-12,17-18H,7-8,13-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RBQDCEAECBQFTJ-QZTJIDSGSA-N
• XLogP: 5.16
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The IUPAC name of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 94071443) is 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

What is the SMILES notation for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The canonical SMILES for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is C[C@@H]1CCCN(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H](C)c2ccccc2)C1.

What is the InChIKey of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The InChIKey is RBQDCEAECBQFTJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-17-8-7-13-29(14-17)21(31)16-33-26-28-22-20-11-6-12-27-24(20)34-23(22)25(32)30(26)15-18(2)19-9-4-3-5-10-19/h3-6,9-12,17-18H,7-8,13-16H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 492.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 94071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).