8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C24H24N6OS — CID 11554083

IUPAC8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1
InChIInChI=1S/C24H24N6OS/c1-24(2)6-3-16-17(9-24)18-20-21(32-23(18)30-19(16)14-5-8-31-11-14)22(29-13-28-20)26-7-4-15-10-25-12-27-15/h5,8,10-13H,3-4,6-7,9H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyXXBHTBCEJFYNJO-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.39
Rot. Bonds5

About 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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 11554083) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11554083
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1
InChIInChI=1S/C24H24N6OS/c1-24(2)6-3-16-17(9-24)18-20-21(32-23(18)30-19(16)14-5-8-31-11-14)22(29-13-28-20)26-7-4-15-10-25-12-27-15/h5,8,10-13H,3-4,6-7,9H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyXXBHTBCEJFYNJO-UHFFFAOYSA-N
XLogP5.39
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11554083) is 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1.
What is the InChIKey of 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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 XXBHTBCEJFYNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-24(2)6-3-16-17(9-24)18-20-21(32-23(18)30-19(16)14-5-8-31-11-14)22(29-13-28-20)26-7-4-15-10-25-12-27-15/h5,8,10-13H,3-4,6-7,9H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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 444.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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 11554083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).