13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene

C23H27N5OS — CID 143307201

About 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene

13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene (PubChem CID 143307201) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene.

Molecular Properties

• Compound Name: 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene
• PubChem CID: 143307201
• Molecular Formula: C23H27N5OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene
• SMILES: [H]/N=S1\CCCCNc2nc(ncc2-c2ccc(OC(C)C)cc2)Nc2cccc1c2
• InChI: InChI=1S/C23H27N5OS/c1-16(2)29-19-10-8-17(9-11-19)21-15-26-23-27-18-6-5-7-20(14-18)30(24)13-4-3-12-25-22(21)28-23/h5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28)
• InChIKey: MHQICRDNDSUUBB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 82.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene?

The IUPAC name of 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene (CID 143307201) is 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene.

What is the SMILES notation for 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene?

The canonical SMILES for 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene is [H]/N=S1\CCCCNc2nc(ncc2-c2ccc(OC(C)C)cc2)Nc2cccc1c2.

What is the InChIKey of 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene?

The InChIKey is MHQICRDNDSUUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16(2)29-19-10-8-17(9-11-19)21-15-26-23-27-18-6-5-7-20(14-18)30(24)13-4-3-12-25-22(21)28-23/h5-11,14-16,24H,3-4,12-13H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene?

13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene has a molecular weight of 421.57 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-imino-6-(4-propan-2-yloxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene is sourced from PubChem (CID 143307201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).