13-(4-ethylpiperazin-1-yl)-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-hexaene

C24H27N5O2S — CID 4545677

IUPAC13-(4-ethylpiperazin-1-yl)-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-hexaene
SMILESCCN1CCN(c2ncnc3c2sc2nc(-c4ccco4)c4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C24H27N5O2S/c1-4-28-7-9-29(10-8-28)22-21-20(25-14-26-22)18-15-12-24(2,3)31-13-16(15)19(27-23(18)32-21)17-6-5-11-30-17/h5-6,11,14H,4,7-10,12-13H2,1-3H3
InChIKeyDZLLDLYYSVRKQZ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.49
Rot. Bonds3

About 13-(4-ethylpiperazin-1-yl)-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-hexaene

13-(4-ethylpiperazin-1-yl)-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-hexaene (PubChem CID 4545677) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 13-(4-ethylpiperazin-1-yl)-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-hexaene.

Molecular Properties

Compound Name13-(4-ethylpiperazin-1-yl)-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-hexaene
PubChem CID4545677
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name13-(4-ethylpiperazin-1-yl)-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-hexaene
SMILESCCN1CCN(c2ncnc3c2sc2nc(-c4ccco4)c4c(c23)CC(C)(C)OC4)CC1
InChIInChI=1S/C24H27N5O2S/c1-4-28-7-9-29(10-8-28)22-21-20(25-14-26-22)18-15-12-24(2,3)31-13-16(15)19(27-23(18)32-21)17-6-5-11-30-17/h5-6,11,14H,4,7-10,12-13H2,1-3H3
InChIKeyDZLLDLYYSVRKQZ-UHFFFAOYSA-N
XLogP4.49
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(4-ethylpiperazin-1-yl)-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-hexaene with MolForge

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Related Compounds

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
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-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-hexaene
CID 1414339
13-[(2,4-dichlorophenyl)methylsulfanyl]-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-hexaene
CID 3819682
13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-yl-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-hexaene
CID 7011158
4-[2-[[8-(furan-2-yl)-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-yl]amino]ethyl]piperazine-1-carboxylic acid
CID 68894233
N,N-dibutyl-4,4-dimethyl-8-pyrrolidin-1-yl-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-amine
CID 3463240
6-(4-ethylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433838
(2R)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-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)amino]butan-1-ol
CID 7707460
N,4,4-trimethyl-8-morpholin-4-yl-N-phenyl-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-amine
CID 1266281
13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-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-hexaene
CID 3320440
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-amine
CID 1002006
4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
CID 4304197

Frequently Asked Questions

What is the IUPAC name of 13-(4-ethylpiperazin-1-yl)-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-hexaene?
The IUPAC name of 13-(4-ethylpiperazin-1-yl)-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-hexaene (CID 4545677) is 13-(4-ethylpiperazin-1-yl)-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-hexaene.
What is the SMILES notation for 13-(4-ethylpiperazin-1-yl)-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-hexaene?
The canonical SMILES for 13-(4-ethylpiperazin-1-yl)-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-hexaene is CCN1CCN(c2ncnc3c2sc2nc(-c4ccco4)c4c(c23)CC(C)(C)OC4)CC1.
What is the InChIKey of 13-(4-ethylpiperazin-1-yl)-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-hexaene?
The InChIKey is DZLLDLYYSVRKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-4-28-7-9-29(10-8-28)22-21-20(25-14-26-22)18-15-12-24(2,3)31-13-16(15)19(27-23(18)32-21)17-6-5-11-30-17/h5-6,11,14H,4,7-10,12-13H2,1-3H3.
What are the key properties of 13-(4-ethylpiperazin-1-yl)-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-hexaene?
13-(4-ethylpiperazin-1-yl)-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-hexaene has a molecular weight of 449.58 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethylpiperazin-1-yl)-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-hexaene is sourced from PubChem (CID 4545677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).