N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine

C22H25N5O2S — CID 1386483

IUPACN-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H25N5O2S/c1-22(2)10-13-14(11-29-22)17(15-6-5-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-8-27(3)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,23,24,25)
InChIKeyWNEBAHSQDMUJBG-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.32
Rot. Bonds5

About N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine

N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 1386483) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID1386483
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H25N5O2S/c1-22(2)10-13-14(11-29-22)17(15-6-5-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-8-27(3)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,23,24,25)
InChIKeyWNEBAHSQDMUJBG-UHFFFAOYSA-N
XLogP4.32
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine (CID 1386483) is N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WNEBAHSQDMUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-22(2)10-13-14(11-29-22)17(15-6-5-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-8-27(3)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,23,24,25).
What are the key properties of N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine?
N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 423.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 1386483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).