13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C26H32N6O3S — CID 58752021

IUPAC13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCOCC3)cc2)Nc2cccc1c2
InChIInChI=1S/C26H32N6O3S/c27-36(33)17-2-1-10-28-25-24(19-29-26(31-25)30-21-4-3-5-23(36)18-21)20-6-8-22(9-7-20)35-16-13-32-11-14-34-15-12-32/h3-9,18-19,27H,1-2,10-17H2,(H2,28,29,30,31)
InChIKeyGQSCLUGXAFRXFF-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.21
Rot. Bonds5

About 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 58752021) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

Compound Name13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
PubChem CID58752021
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCOCC3)cc2)Nc2cccc1c2
InChIInChI=1S/C26H32N6O3S/c27-36(33)17-2-1-10-28-25-24(19-29-26(31-25)30-21-4-3-5-23(36)18-21)20-6-8-22(9-7-20)35-16-13-32-11-14-34-15-12-32/h3-9,18-19,27H,1-2,10-17H2,(H2,28,29,30,31)
InChIKeyGQSCLUGXAFRXFF-UHFFFAOYSA-N
XLogP4.21
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The IUPAC name of 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 58752021) is 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.
What is the SMILES notation for 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The canonical SMILES for 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCOCC3)cc2)Nc2cccc1c2.
What is the InChIKey of 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The InChIKey is GQSCLUGXAFRXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c27-36(33)17-2-1-10-28-25-24(19-29-26(31-25)30-21-4-3-5-23(36)18-21)20-6-8-22(9-7-20)35-16-13-32-11-14-34-15-12-32/h3-9,18-19,27H,1-2,10-17H2,(H2,28,29,30,31).
What are the key properties of 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 508.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imino-6-[4-(2-morpholin-4-ylethoxy)phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 58752021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).