2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide

C25H24N6OS2 — CID 4904377

About 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide

2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4904377) has the molecular formula C25H24N6OS2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 4904377
• Molecular Formula: C25H24N6OS2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide
• SMILES: CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)c2c2c1CCC2
• InChI: InChI=1S/C25H24N6OS2/c1-14(2)11-18-16-9-6-10-17(16)20-21-22(34-24(20)28-18)23-29-30-25(31(23)13-26-21)33-12-19(32)27-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,27,32)
• InChIKey: KLMVWTDVMWQYAW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide (CID 4904377) is 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide is CC(C)Cc1nc2sc3c(ncn4c(SCC(=O)Nc5ccccc5)nnc34)c2c2c1CCC2.

What is the InChIKey of 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is KLMVWTDVMWQYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS2/c1-14(2)11-18-16-9-6-10-17(16)20-21-22(34-24(20)28-18)23-29-30-25(31(23)13-26-21)33-12-19(32)27-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,27,32).

What are the key properties of 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide?

2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 488.64 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).