N-benzyl-14-methylsulfanyl-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-amine

C26H22N4S2 — CID 2017343

About N-benzyl-14-methylsulfanyl-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-amine

N-benzyl-14-methylsulfanyl-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-amine (PubChem CID 2017343) has the molecular formula C26H22N4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-benzyl-14-methylsulfanyl-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-amine.

Molecular Properties

• Compound Name: N-benzyl-14-methylsulfanyl-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-amine
• PubChem CID: 2017343
• Molecular Formula: C26H22N4S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.13
• IUPAC Name: N-benzyl-14-methylsulfanyl-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-amine
• SMILES: CSc1nc(NCc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
• InChI: InChI=1S/C26H22N4S2/c1-31-26-29-22-20-18-13-8-14-19(18)21(17-11-6-3-7-12-17)28-25(20)32-23(22)24(30-26)27-15-16-9-4-2-5-10-16/h2-7,9-12H,8,13-15H2,1H3,(H,27,29,30)
• InChIKey: AZFPABGYLVKDSJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-14-methylsulfanyl-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-amine?

The IUPAC name of N-benzyl-14-methylsulfanyl-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-amine (CID 2017343) is N-benzyl-14-methylsulfanyl-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-amine.

What is the SMILES notation for N-benzyl-14-methylsulfanyl-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-amine?

The canonical SMILES for N-benzyl-14-methylsulfanyl-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-amine is CSc1nc(NCc2ccccc2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4.

What is the InChIKey of N-benzyl-14-methylsulfanyl-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-amine?

The InChIKey is AZFPABGYLVKDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S2/c1-31-26-29-22-20-18-13-8-14-19(18)21(17-11-6-3-7-12-17)28-25(20)32-23(22)24(30-26)27-15-16-9-4-2-5-10-16/h2-7,9-12H,8,13-15H2,1H3,(H,27,29,30).

What are the key properties of N-benzyl-14-methylsulfanyl-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-amine?

N-benzyl-14-methylsulfanyl-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-amine has a molecular weight of 454.62 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-14-methylsulfanyl-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-amine is sourced from PubChem (CID 2017343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).