13-imino-6-[4-(2-phenylethoxy)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

C28H29N5O2S — CID 58752068

IUPAC13-imino-6-[4-(2-phenylethoxy)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(OCCc3ccccc3)cc2)Nc2cccc1c2
InChIInChI=1S/C28H29N5O2S/c29-36(34)18-5-4-16-30-27-26(20-31-28(33-27)32-23-9-6-10-25(36)19-23)22-11-13-24(14-12-22)35-17-15-21-7-2-1-3-8-21/h1-3,6-14,19-20,29H,4-5,15-18H2,(H2,30,31,32,33)
InChIKeyAWQRGFUISSPANT-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.12
Rot. Bonds5

About 13-imino-6-[4-(2-phenylethoxy)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-phenylethoxy)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 58752068) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 13-imino-6-[4-(2-phenylethoxy)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-phenylethoxy)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 CID58752068
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name13-imino-6-[4-(2-phenylethoxy)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(OCCc3ccccc3)cc2)Nc2cccc1c2
InChIInChI=1S/C28H29N5O2S/c29-36(34)18-5-4-16-30-27-26(20-31-28(33-27)32-23-9-6-10-25(36)19-23)22-11-13-24(14-12-22)35-17-15-21-7-2-1-3-8-21/h1-3,6-14,19-20,29H,4-5,15-18H2,(H2,30,31,32,33)
InChIKeyAWQRGFUISSPANT-UHFFFAOYSA-N
XLogP6.12
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-imino-6-[4-(2-phenylethoxy)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-phenylethoxy)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 58752068) is 13-imino-6-[4-(2-phenylethoxy)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-phenylethoxy)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-phenylethoxy)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(OCCc3ccccc3)cc2)Nc2cccc1c2.
What is the InChIKey of 13-imino-6-[4-(2-phenylethoxy)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 AWQRGFUISSPANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c29-36(34)18-5-4-16-30-27-26(20-31-28(33-27)32-23-9-6-10-25(36)19-23)22-11-13-24(14-12-22)35-17-15-21-7-2-1-3-8-21/h1-3,6-14,19-20,29H,4-5,15-18H2,(H2,30,31,32,33).
What are the key properties of 13-imino-6-[4-(2-phenylethoxy)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-phenylethoxy)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 499.64 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imino-6-[4-(2-phenylethoxy)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 58752068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).