2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide

C25H19N5OS2 — CID 1385486

About 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide

2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 1385486) has the molecular formula C25H19N5OS2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide
• PubChem CID: 1385486
• Molecular Formula: C25H19N5OS2
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.10
• IUPAC Name: 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide
• SMILES: O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)Nc1ccccn1
• InChI: InChI=1S/C25H19N5OS2/c31-19(29-18-11-4-5-12-26-18)13-32-25-23-22(27-14-28-25)20-16-9-6-10-17(16)21(30-24(20)33-23)15-7-2-1-3-8-15/h1-5,7-8,11-12,14H,6,9-10,13H2,(H,26,29,31)
• InChIKey: OZIWXOSZGKJLQX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 1385486) is 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide is O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)Nc1ccccn1.

What is the InChIKey of 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide?

The InChIKey is OZIWXOSZGKJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS2/c31-19(29-18-11-4-5-12-26-18)13-32-25-23-22(27-14-28-25)20-16-9-6-10-17(16)21(30-24(20)33-23)15-7-2-1-3-8-15/h1-5,7-8,11-12,14H,6,9-10,13H2,(H,26,29,31).

What are the key properties of 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide?

2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 469.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 1385486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).