4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine

C17H20N6OS — CID 134201418

IUPAC4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine
SMILESc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1
InChIInChI=1S/C17H20N6OS/c1-2-13(22-7-9-24-10-8-22)21-17-12(1)14-15(25-17)16(20-11-19-14)23-5-3-18-4-6-23/h1-2,11,18H,3-10H2
InChIKeySRMHUPGGBTUUTH-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.49
Rot. Bonds2

About 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine

4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine (PubChem CID 134201418) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine.

Molecular Properties

Compound Name4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine
PubChem CID134201418
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine
SMILESc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1
InChIInChI=1S/C17H20N6OS/c1-2-13(22-7-9-24-10-8-22)21-17-12(1)14-15(25-17)16(20-11-19-14)23-5-3-18-4-6-23/h1-2,11,18H,3-10H2
InChIKeySRMHUPGGBTUUTH-UHFFFAOYSA-N
XLogP1.49
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine?
The IUPAC name of 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine (CID 134201418) is 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine.
What is the SMILES notation for 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine?
The canonical SMILES for 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine is c1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1.
What is the InChIKey of 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine?
The InChIKey is SRMHUPGGBTUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-2-13(22-7-9-24-10-8-22)21-17-12(1)14-15(25-17)16(20-11-19-14)23-5-3-18-4-6-23/h1-2,11,18H,3-10H2.
What are the key properties of 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine?
4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine has a molecular weight of 356.46 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)morpholine is sourced from PubChem (CID 134201418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).