8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C22H22N4O2S — CID 3747211

IUPAC8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1coc(-c2nc3sc4c(NCC5CCCO5)ncnc4c3c3c2CCCC3)c1
InChIInChI=1S/C22H22N4O2S/c1-2-7-15-14(6-1)17-19-20(29-22(17)26-18(15)16-8-4-10-28-16)21(25-12-24-19)23-11-13-5-3-9-27-13/h4,8,10,12-13H,1-3,5-7,9,11H2,(H,23,24,25)
InChIKeyHMSPLHJLDJASAW-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.97
Rot. Bonds4

About 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 3747211) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID3747211
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1coc(-c2nc3sc4c(NCC5CCCO5)ncnc4c3c3c2CCCC3)c1
InChIInChI=1S/C22H22N4O2S/c1-2-7-15-14(6-1)17-19-20(29-22(17)26-18(15)16-8-4-10-28-16)21(25-12-24-19)23-11-13-5-3-9-27-13/h4,8,10,12-13H,1-3,5-7,9,11H2,(H,23,24,25)
InChIKeyHMSPLHJLDJASAW-UHFFFAOYSA-N
XLogP4.97
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 3747211) is 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is c1coc(-c2nc3sc4c(NCC5CCCO5)ncnc4c3c3c2CCCC3)c1.
What is the InChIKey of 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is HMSPLHJLDJASAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-7-15-14(6-1)17-19-20(29-22(17)26-18(15)16-8-4-10-28-16)21(25-12-24-19)23-11-13-5-3-9-27-13/h4,8,10,12-13H,1-3,5-7,9,11H2,(H,23,24,25).
What are the key properties of 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 406.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-N-(oxolan-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 3747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).