8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C20H26N8S — CID 134201370

IUPAC8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESC1CCc2c(c(N3CCNCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1
InChIInChI=1S/C20H26N8S/c1-2-4-14-13(3-1)15-16-17(19(25-26-24-16)28-11-7-22-8-12-28)29-20(15)23-18(14)27-9-5-21-6-10-27/h21-22H,1-12H2
InChIKeyGBHCLBDIXIUWJN-UHFFFAOYSA-N
MW410.55 g/mol
LogP1.33
Rot. Bonds2

About 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 134201370) has the molecular formula C20H26N8S and a molecular weight of 410.55 g/mol. Its IUPAC name is 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID134201370
Molecular FormulaC20H26N8S
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESC1CCc2c(c(N3CCNCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1
InChIInChI=1S/C20H26N8S/c1-2-4-14-13(3-1)15-16-17(19(25-26-24-16)28-11-7-22-8-12-28)29-20(15)23-18(14)27-9-5-21-6-10-27/h21-22H,1-12H2
InChIKeyGBHCLBDIXIUWJN-UHFFFAOYSA-N
XLogP1.33
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[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

4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 11518785
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3762335
N'-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 135300066
4-(15-methyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)morpholine
CID 166597405
8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1262038
8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 134201429
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 159672314
sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 158452298
14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 39047776
4-(11-thia-9,14,15,16,17,19-hexazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-8-yl)morpholine
CID 3332276

Frequently Asked Questions

What is the IUPAC name of 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 134201370) is 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is C1CCc2c(c(N3CCNCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1.
What is the InChIKey of 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is GBHCLBDIXIUWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8S/c1-2-4-14-13(3-1)15-16-17(19(25-26-24-16)28-11-7-22-8-12-28)29-20(15)23-18(14)27-9-5-21-6-10-27/h21-22H,1-12H2.
What are the key properties of 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 410.55 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 134201370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).